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(2s-顺式)-n-[[2-甲氧基-5-(三氟甲氧基)苯基]甲基]-2-苯基-3-哌啶胺 | 145742-28-5

中文名称
(2s-顺式)-n-[[2-甲氧基-5-(三氟甲氧基)苯基]甲基]-2-苯基-3-哌啶胺
中文别名
——
英文名称
(2S,3S)-3-(2-methoxy-5-trifluoromethoxybenzyl)-amino-2-phenylpiperidine
英文别名
(2S,3S)-cis-3-(2-methoxy-5-trifluoromethoxybenzyl)amino-2-phenylpiperidine;(+/-)-CP-122721;CP-122721;N-(2-methoxy-5-trifluoromethoxybenzyl)-((2S,3S)-2-phenylpiperidin-3-yl)amine;(+)-(2S,3S)-3-(2-methoxy-5-trifluoromethoxybenzyl)amino-2-phenylpiperidine;(2S,3S)-N-(2-methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine;(2S,3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
(2s-顺式)-n-[[2-甲氧基-5-(三氟甲氧基)苯基]甲基]-2-苯基-3-哌啶胺化学式
CAS
145742-28-5
化学式
C20H23F3N2O2
mdl
——
分子量
380.41
InChiKey
ZIWFCOIGUNPHPM-HKUYNNGSSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    4.1
  • 重原子数:
    27
  • 可旋转键数:
    6
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.4
  • 拓扑面积:
    42.5
  • 氢给体数:
    2
  • 氢受体数:
    7

ADMET

代谢
对氧酶(PON1)是有机代谢的关键酶。PON1可以通过解使一些有机失活。PON1解多种有机磷杀虫剂以及神经毒剂(如梭曼、沙林和VX)的活性代谢物。PON1的多态性导致不同个体具有不同的酶平和催化效率,这表明不同个体可能对有机暴露的毒性效应更为敏感。
Paraoxonase (PON1) is a key enzyme in the metabolism of organophosphates. PON1 can inactivate some organophosphates through hydrolysis. PON1 hydrolyzes the active metabolites in several organophosphates insecticides as well as, nerve agents such as soman, sarin, and VX. The presence of PON1 polymorphisms causes there to be different enzyme levels and catalytic efficiency of this esterase, which in turn suggests that different individuals may be more susceptible to the toxic effect of OP exposure.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 毒性总结
CP-122721 是一种胆碱酯酶乙酰胆碱酯酶(AChE)抑制剂胆碱酯酶抑制剂(或“抗胆碱酯酶”)抑制乙酰胆碱酯酶的作用。由于其基本功能,干扰乙酰胆碱酯酶作用的化学物质是强大的神经毒素,在低剂量时会导致过度流涎和流泪,随后是肌肉痉挛,最终导致死亡。神经气体和许多用于杀虫剂的物质已被证明通过结合乙酰胆碱酯酶活性位点的丝氨酸,完全抑制该酶。乙酰胆碱酯酶分解神经递质乙酰胆碱,该递质在神经和肌肉接头处释放,以便让肌肉或器官放松。乙酰胆碱酯酶抑制的结果是乙酰胆碱积聚并继续发挥作用,使得任何神经冲动不断传输,肌肉收缩不会停止。最常见的乙酰胆碱酯酶抑制剂之一是基于的化合物,它们被设计用来结合到酶的活性位点上。结构要求是一个带有两个亲脂性基团的原子、一个离去基团(如卤素或硫氰酸盐)以及一个末端的氧。
CP-122721 is a cholinesterase or acetylcholinesterase (AChE) inhibitor. A cholinesterase inhibitor (or 'anticholinesterase') suppresses the action of acetylcholinesterase. Because of its essential function, chemicals that interfere with the action of acetylcholinesterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses, followed by muscle spasms and ultimately death. Nerve gases and many substances used in insecticides have been shown to act by binding a serine in the active site of acetylcholine esterase, inhibiting the enzyme completely. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop. Among the most common acetylcholinesterase inhibitors are phosphorus-based compounds, which are designed to bind to the active site of the enzyme. The structural requirements are a phosphorus atom bearing two lipophilic groups, a leaving group (such as a halide or thiocyanate), and a terminal oxygen.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 致癌物分类
对人类无致癌性(未列入国际癌症研究机构IARC清单)。
No indication of carcinogenicity to humans (not listed by IARC).
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 健康影响
急性接触胆碱酯酶抑制剂可能会导致胆碱能危象,表现为严重的恶心/呕吐、流涎、出汗、心动过缓、低血压、晕厥和抽搐。肌肉无力可能性增加,如果呼吸肌受累,可能会导致死亡。在运动神经积累的乙酰胆碱会导致神经肌肉接头处烟碱受体的过度刺激。当这种情况发生时,可能会看到肌肉无力、疲劳、肌肉痉挛、肌束震颤和麻痹的症状。当自主神经节积累乙酰胆碱时,这会导致交感系统中烟碱受体的过度刺激。与此相关的症状是高血压和低血糖。由于乙酰胆碱的积累,中枢神经系统中烟碱乙酰胆碱受体的过度刺激会导致焦虑、头痛、抽搐、共济失调、呼吸和循环抑制、震颤、全身无力,甚至可能昏迷。当由于副交感乙酰胆碱受体处乙酰胆碱过多而导致毒蕈碱过度刺激时,可能会出现视力障碍、胸部紧绷、由于支气管收缩引起的喘息、支气管分泌物增加、唾液分泌增加、流泪、出汗、肠蠕动和排尿的症状。对于男性和女性的生育、生长和发育,某些生殖效应已特别与有机农药暴露有关。关于生殖效应的大部分研究都是在农村地区使用农药和杀虫剂的农民中进行的。在女性中,月经周期紊乱、怀孕时间延长、自然流产、死产以及后代的一些发育效应已与有机农药暴露有关。产前暴露与胎儿生长和发育受损有关。神经毒性效应也与人因接触有机农药而中毒导致的四种神经毒性效应有关:胆碱能综合征、中间综合征、有机诱导的迟发性多发性神经病(OPIDP)和慢性有机诱导的神经精神障碍(COPIND)。这些综合征在急性 and 慢性暴露于有机农药后出现。
Acute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Accumulation of ACh at motor nerves causes overstimulation of nicotinic expression at the neuromuscular junction. When this occurs symptoms such as muscle weakness, fatigue, muscle cramps, fasciculation, and paralysis can be seen. When there is an accumulation of ACh at autonomic ganglia this causes overstimulation of nicotinic expression in the sympathetic system. Symptoms associated with this are hypertension, and hypoglycemia. Overstimulation of nicotinic acetylcholine receptors in the central nervous system, due to accumulation of ACh, results in anxiety, headache, convulsions, ataxia, depression of respiration and circulation, tremor, general weakness, and potentially coma. When there is expression of muscarinic overstimulation due to excess acetylcholine at muscarinic acetylcholine receptors symptoms of visual disturbances, tightness in chest, wheezing due to bronchoconstriction, increased bronchial secretions, increased salivation, lacrimation, sweating, peristalsis, and urination can occur. Certain reproductive effects in fertility, growth, and development for males and females have been linked specifically to organophosphate pesticide exposure. Most of the research on reproductive effects has been conducted on farmers working with pesticides and insecticdes in rural areas. In females menstrual cycle disturbances, longer pregnancies, spontaneous abortions, stillbirths, and some developmental effects in offspring have been linked to organophosphate pesticide exposure. Prenatal exposure has been linked to impaired fetal growth and development. Neurotoxic effects have also been linked to poisoning with OP pesticides causing four neurotoxic effects in humans: cholinergic syndrome, intermediate syndrome, organophosphate-induced delayed polyneuropathy (OPIDP), and chronic organophosphate-induced neuropsychiatric disorder (COPIND). These syndromes result after acute and chronic exposure to OP pesticides.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 症状
低剂量暴露的症状包括过度流涎和眼泪。急性剂量症状包括严重的恶心/呕吐、流涎、出汗、心动过缓、低血压、昏厥和抽搐。肌肉无力可能会逐渐加重,如果呼吸肌肉受影响,可能会导致死亡。还可能出现高血压、低血糖、焦虑、头痛、颤抖和共济失调。
Symptoms of low dose exposure include excessive salivation and eye-watering. Acute dose symptoms include severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved. Hypertension, hypoglycemia, anxiety, headache, tremor and ataxia may also result.
来源:Toxin and Toxin Target Database (T3DB)
毒理性
  • 暴露处理
如果已经摄入该化合物,应使用5%碳酸氢钠进行快速洗胃。对于皮肤接触,应用肥皂和清洗皮肤。如果化合物进入眼睛,应用大量等渗盐清洗。在严重情况下,应给予阿托品和/或普瑞洛辛。抗胆碱能药物作用是拮抗过量的乙酰胆碱并重新激活乙酰胆碱酯酶。阿托品可以与普瑞洛辛或其他吡啶盐(如三甲氧基盐或欧比多辛)联合使用作为解毒剂,尽管在至少两个荟萃分析中发现使用“-氧酸盐”没有益处,甚至可能有害。阿托品是一种毒蕈碱拮抗剂,因此可以阻断乙酰胆碱的外周作用。
If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally.
来源:Toxin and Toxin Target Database (T3DB)

SDS

SDS:1fb837a729619df9374cb2159cd87be2
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上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

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文献信息

  • Pharmaceutical uses for fluoroalkoxybenzylamino derivatives of nitrogen containing heterocycles
    申请人:——
    公开号:US20020035147A1
    公开(公告)日:2002-03-21
    The present invention relates to methods of treating various CNS and other disorders by adminstering fluoroalkoxybenzylamino derivatives of nitrogen containing heterocyclic compounds, and specifically, by administering compounds of the formula 1 wherein Q, X 1 , X 2 and X 3 are as defined below, and their pharmaceutically acceptable salts.
    本发明涉及通过给予含氮杂环化合物的氟烷氧基苄胺生物来治疗各种中枢神经系统和其他疾病的方法,具体地,通过给予以下公式中的化合物来治疗: 1 其中Q、X 1 、X 2 和X 3 如下所定义,并且它们的药用盐。
  • Piperidine derivative and use thereof
    申请人:Shirai Junya
    公开号:US20080275085A1
    公开(公告)日:2008-11-06
    The present invention provides a novel piperidine derivative and a tachykinin receptor antagonist containing same, as well as a compound represented by the formula: wherein R 1 is carbamoylmethyl, methylsulfonylethylcarbonyl and the like; R 2 is methyl or cyclopropyl; R 3 is a hydrogen atom or methyl; R 4 is a chlorine atom or trifluoromethyl; R 5 is a chlorine atom or trifluoromethyl; and a group represented by the formula: is a group represented by the formula: wherein R 6 is a hydrogen atom, methyl, ethyl or isopropyl; R 7 is a hydrogen atom, methyl or a chlorine atom; and R 8 is a hydrogen atom, a fluorine atom, a chlorine atom or methyl; or 3-methylthiophen-2-yl, and a salt thereof.
    本发明提供了一种新颖的哌啶生物和含有该衍生物的催吐肽受体拮抗剂,以及由下式表示的化合物: 其中R1为羰胺甲基、甲磺酰乙基羰基等;R2为甲基或环丙基;R3为氢原子或甲基;R4为原子或三甲基;R5为原子或三甲基;以及由下式表示的基团: 是由下式表示的基团: 其中R6为氢原子、甲基、乙基或异丙基;R7为氢原子、甲基或原子;R8为氢原子、原子、原子或甲基;或3-甲基噻吩-2-基,并且其盐。
  • New substituted spiro[cycloalkyl-1,3'-indo]-2'(1'H)-one derivatives and their use as p38 mitogen-activated kinase inhibitors
    申请人:Laboratorios Almirall, S.A.
    公开号:EP2108641A1
    公开(公告)日:2009-10-14
    This invention is directed to new inhibitors of the p38 mitogen-activated protein kinase having the general formula (I) to processes for their preparation; to pharmaceutical compositions comprising them; and to their use in therapy.
    这项发明涉及具有一般式(I)的新p38丝裂原活化蛋白激酶抑制剂;其制备方法;包含它们的药物组合物;以及它们在治疗中的应用。
  • [EN] PYRROLE COMPOUNDS<br/>[FR] COMPOSÉS PYRROLE
    申请人:TAKEDA PHARMACEUTICAL
    公开号:WO2010024451A1
    公开(公告)日:2010-03-04
    The present invention relates to a compound represented by the formula: wherein A is pyridyl group having at least one substituent wherein R1, R2 and R3 are each a hydrogen atom, a halogen atom, a C1-6 alkyl group optionally substituted by halogen or a C1-6 alkoxy group optionally substituted by halogen, R4 and R6 are each a hydrogen atom, a halogen atom or a C1-6 alkyl group optionally substituted by halogen, R5 is a hydrogen atom, a halogen atom, a C1-6 alkyl group optionally substituted by halogen or a C1-6 alkoxy group optionally substituted by halogen, and R7 is a hydrogen atom or a C1-6 alkyl group optionally substituted by halogen or a salt thereof, or a pharmaceutical composition containing the same.
    本发明涉及一种由下式表示的化合物:其中A是吡啶基团,具有至少一个取代基,其中R1、R2和R3各自是氢原子、卤素原子、可选地由卤素取代的C1-6烷基团或可选地由卤素取代的C1-6烷氧基团,R4和R6各自是氢原子、卤素原子或可选地由卤素取代的C1-6烷基团,R5是氢原子、卤素原子、可选地由卤素取代的C1-6烷基团或可选地由卤素取代的C1-6烷氧基团,R7是氢原子或可选地由卤素取代的C1-6烷基团或其盐,或包含该化合物的药物组合物。
  • New 7-phenyl-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one derivatives
    申请人:Almirall, S.A.
    公开号:EP2322176A1
    公开(公告)日:2011-05-18
    This invention is directed to new inhibitors of the p38 mitogen-activated protein kinase having the general formula (I), to pharmaceutical compositions comprising them, and to their use in therapy.
    这项发明涉及具有一般式(I)的新p38丝裂原活化蛋白激酶抑制剂,以及包含它们的药物组合物,以及它们在治疗中的应用。
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