苯甲庚嗪 | 848-53-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苯甲庚嗪
• 中文别名: 高氯环素
• 英文名称: Homochlorcyclizine
• 英文别名: 1-((4-chlorophenyl)(phenyl)methyl)-4-methyl-1,4-diazepane；homochlorocyclizine；NCGC00018271-03；MMV004168；1-(4-chloro-benzhydryl)-4-methyl-[1,4]diazepane；1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
• CAS: 848-53-3
• 化学式: C₁₉H₂₃ClN₂
• 分子量: 314.858
• InChiKey: WEUCDJCFJHYFRL-UHFFFAOYSA-N

物化性质

• 沸点：
  bp0.8 177°
• 密度：
  1.0568 (rough estimate)
• 保留指数：
  2340.2;2341.1

计算性质

• 辛醇/水分配系数(LogP)：
  4.2
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  6.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  苯甲庚嗪 、 氯甲酸乙酯 以 甲苯 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Hybrid approach for the design of highly affine and selective dopamine D3 receptor ligands using privileged scaffolds of biogenic amine GPCR ligands

  摘要：

  A series of compounds containing privileged scaffolds of the known histamine H-1 receptor antagonists cetirizine, mianserin, ketotifen, loratadine, and bamipine were synthesized for further optimization as ligands for the related biogenic amine binding dopamine D-3 receptor. A pharmacological screening was carried out at dopamine D-2 and D-3 receptors. In the preliminary testing various ligands have shown moderate to high affinities for dopamine D-3 receptors, for example, N-(4-{4-[benzyl(phenyl)amino]piperidin-1-yl} butylnaphthalen-2-carboxamide (19a) (hD(3) K-i = 0.3 nM; hD(2) K-i = 703 nM), leading to a selectivity ratio of 2343. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.08.034
• 作为产物：
  描述：

  1-甲基-1,4-二氮杂庚烷-5-酮 在 lithium aluminium tetrahydride 、 乙醚 、 sodium carbonate 、 xylene 作用下， 生成 苯甲庚嗪
  参考文献：
  名称：

  Homopiperazines Related to Chlorocyclizine

  摘要：

  DOI：

  10.1021/ja01651a069

文献信息

• TROPAN COMPOUND
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP1785421A1

  公开（公告）日：2007-05-16

  The conventional anticholinergic drugs for administration through inhalation have been considered to have the possibility of aggravating dysuria associated with prostatic hyperplasia mediated by blood, and it has been demanded that the conventional anticholinergic drugs for administration through inhalation will have to show reduced side effects or adverse ractions. The present invention relates to a compound represented by the general formula (I): (wherein A represents; and R1, R2, R3 and R1 each a hydrogen atom or a substituent; R5 is a substituent; X- is an anion;the symbol: denotes an exo-form or endo-form, or their mixture), its salt or solvation product thereof. They are useful as a prophylactic and/or therapeutic agent with reduced side effects or adverse reactions for the diseases mediated by the muscarinic receptor.

  传统的抗胆碱药物通过吸入给药被认为可能加重与前列腺增生相关的排尿困难，并要求传统的抗胆碱药物通过吸入给药必须显示减少副作用或不良反应。 本发明涉及一种由通式（I）表示的化合物： （其中A代表; 和R1、R2、R3和R1分别是氢原子或取代基; R5是取代基; X-是阴离子;符号: 表示外向型或内向型，或它们的混合物），其盐或溶剂化产物。它们可用作通过胆碱受体介导的疾病的预防和/或治疗剂，具有减少副作用或不良反应。
• [EN] HETEROCYCLIC COMPOUNDS AND THEIR USE AS RETINOID-RELATED ORPHAN RECEPTOR (ROR) GAMMA-T INHIBITORS<br/>[FR] COMPOSÉS HÉTÉROCYCLIQUES ET LEUR UTILISATION EN TANT QU'INHIBITEURS GAMMA-T DU RÉCEPTEUR ORPHELIN APPARENTÉ AUX RÉCEPTEURS DES RÉTINOÏDES (ROR) )
  申请人：TAKEDA PHARMACEUTICAL

  公开号：WO2016002968A1

  公开（公告）日：2016-01-07

  Provided are heterocyclic compounds having a RORγt inhibitory action represented by the formula (I): wherein each symbol is as defined in the specification, or a salt thereof.

  提供的是具有RORγt抑制作用的杂环化合物，其由公式(I)表示：其中每个符号如说明书中定义，或其盐。
• [EN] COMPOSITIONS AND METHODS FOR DELIVERY OF THERAPEUTIC AGENTS<br/>[FR] COMPOSITIONS ET PROCÉDÉS PERMETTANT D'ADMINISTRER DES AGENTS THÉRAPEUTIQUES
  申请人：MODERNATX INC

  公开号：WO2017099823A1

  公开（公告）日：2017-06-15

  This disclosure provides improved lipid-based compositions, including lipid nanoparticle compositions, and methods of use thereof for delivering agents in vivo including nucleic acids and proteins. These compositions are not subject to accelerated blood clearance and they have an improved toxicity profile in vivo.

  这项披露提供了改进的基于脂质的组合物，包括脂质纳米粒子组合物，以及它们用于体内传递药剂的方法，包括核酸和蛋白质。这些组合物不受加速血清清除的影响，并且它们在体内具有改进的毒性特性。
• SUBSTITUTED DIHYDROPYRROLOPYRAZOLE DERIVATIVE
  申请人：UBE INDUSTRIES, LTD.

  公开号：US20180186818A1

  公开（公告）日：2018-07-05

  The present invention provides a compound represented by the general formula (Ia) or a pharmacologically acceptable salt thereof. In the general formula (Ia), two R moieties each independently represent a C 1-3 alkyl group or the like; and R 1 , R 2 and R 3 each independently represent an optionally substituted linear or branched C 1-4 alkyl group.

  本发明提供了一种由通用公式（Ia）表示的化合物或其药理可接受的盐。在通用公式（Ia）中，两个R基团各自独立地代表一个C1-3烷基团或类似物；而R1、R2和R3各自独立地代表一个可选地取代的线性或支链的C1-4烷基团。
• [EN] PIPERIDINE AND PIPERAZINE DERIVATIVES AND THEIR USE IN TREATING VIRAL INFECTIONS AND CANCER<br/>[FR] DÉRIVÉS PIPÉRIDINE ET PIPÉRAZINE ET LEUR UTILISATION POUR TRAITER LES INFECTIONS VIRALES ET LE CANCER
  申请人：US HEALTH

  公开号：WO2015080949A1

  公开（公告）日：2015-06-04

  Disclosed are compounds of formula (I) (formula I),as antiviral agents, antineoplastic agents, pharmaceutical compositions comprising such compounds, and a method of use of these compounds, wherein X and Y are independently CH or N, o is 0, 1 or 2, and E is absent or is (CR13 R14 )m, NH, or S, F is absent or is (CR15 R16 )n, C=O, or -SO2 -, G is absent or is (CR17 CR18 )r, H is absent or is C=O, or -SO2 - and R1, Ar1, Ar2 are as defined in the specification. These compounds are antiviral agents and are contemplated in the treatment of viral infections, for example, hepatitis C, or are antineoplastic agents.

  揭示了化合物的结构式（I）（式I），作为抗病毒剂、抗肿瘤剂，包括这些化合物的药物组合物，以及这些化合物的使用方法，其中X和Y分别为CH或N，o为0、1或2，E不存在或为（CR13 R14）m、NH或S，F不存在或为（CR15 R16）n、C=O或-SO2-，G不存在或为（CR17 CR18）r，H不存在或为C=O或-SO2-，R1、Ar1、Ar2如规范中所定义。这些化合物是抗病毒剂，可用于治疗病毒感染，例如丙型肝炎，或作为抗肿瘤剂。

表征谱图