1-Methyl-4-piperidyl benzoate | 16597-30-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-Methyl-4-piperidyl benzoate
• 英文别名: 4-benzoyloxy-1-methyl-piperidine；benzoic acid-(1-methyl-[4]piperidyl ester)；Benzoesaeure-(1-methyl-[4]piperidylester)；4-Benzyloxy-1-methylpiperidin；N-Methyl-4-piperidinylbenzoat；1-Methyl-4-piperidyl-benzoat；pipercaine HCl；(1-methylpiperidin-4-yl) benzoate
• CAS: 16597-30-1
• 化学式: C₁₃H₁₇NO₂
• 分子量: 219.283
• InChiKey: ITBIONVQXMUSAI-UHFFFAOYSA-N

物化性质

• 沸点：
  305.3±35.0 °C(Predicted)
• 密度：
  1.11±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  29.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-甲基-4-哌啶醇 、 苯甲酰氯 以 甲苯 为溶剂， 生成 1-Methyl-4-piperidyl benzoate
  参考文献：
  名称：

  Zatosetron，一种有效，选择性和长效的5HT3受体拮抗剂：合成与结构活性关系。

  摘要：

  5HT3受体拮抗剂在临床上可有效治疗与某些溶瘤药物（包括顺铂）相关的恶心和呕吐。此外，这些药物可用于几种中枢神经系统疾病的药理管理，包括焦虑症，精神分裂症，痴呆症和药物滥用。我们对芳酰基环戊酰胺的研究导致发现二氢苯并呋喃基酯和酰胺是有效的5HT3受体拮抗剂。通过对麻醉大鼠静脉注射5-羟色胺（5HT）产生的心动过缓的阻滞判断，Tropine和3α-aminotropane的简单苯甲酰基衍生物具有较弱的5HT3受体拮抗剂活性。在这个系列中，使用苯并呋喃-7-羧酰胺作为芳酰基部分导致5HT3受体亲和力的显着提高。通过广泛的SAR研究确定的最佳5HT3受体拮抗剂是5-氯-2,3-二氢-2,2-二甲基-N-（8-甲基-8-氮杂双环[3.2.1] oc t-3-yl ）-7-苯并呋喃甲酰胺（Z）-2-butenedioate（马来酸zatosetron）。7-氨基甲酰基区域化学，二甲基取代，氯取代基和

  DOI：

  10.1021/jm00080a016

文献信息

• BUTYRYLCHOLINESTERASE LIGANDS AS DIAGNOSTIC TOOLS AND TREATMENT FOR DESEASES OF THE NERVOUS SYSTEM
  申请人：Darvesh Sultan

  公开号：US20110212026A1

  公开（公告）日：2011-09-01

  Compounds useful for the early diagnosis of malignant tumors, multiple sclerosis, and especially Alzheimer's Disease and related dementias; especially compounds of Formula (I) wherein R 1 is selected from the group consisting of hydrogen, cyano, fluoro, iodo, alkyl, and aryl; R 2 is selected from the group consisting of hydrogen, alkyl, and aryl; X is selected from the group consisting of CH 2 , CH 2 O, oxygen, OCH 2 , CH 2 S, SCH 2 , NH, N-alkyl, and N-aryl; Y is an optional spacer group, absent or selected from the group consisting of oxygen, sulfur, NH, N-alkyl, and N-aryl; and Z is selected from the group consisting of alkyl substituted with cyano, fluoro, or iodo and aryl substituted with cyano, fluoro, or iodo. In a preferred embodiment, R 1 and R 2 are hydrogen, X is CH 2 O, Y is absent, and Z is phenyl substituted with fluoro, cyano, or iodo. In some embodiments, Z is more specifically 18 F-phenyl or 123 I-phenyl or 131 I-phenyl. Other compounds are also provided.

  本发明提供了用于早期诊断恶性肿瘤、多发性硬化症，尤其是阿尔茨海默病和相关痴呆症的化合物，特别是式（I）的化合物，其中R1选自氢、氰、氟、碘、烷基和芳基组成的群体；R2选自氢、烷基和芳基组成的群体；X选自CH2、CH2O、氧、OCH2、CH2S、SCH2、NH、N-烷基和N-芳基组成的群体；Y是可选的间隔基团，不存在或选自氧、硫、NH、N-烷基和N-芳基组成的群体；Z选自用氰、氟或碘取代的烷基和用氰、氟或碘取代的芳基组成的群体。在首选实施例中，R1和R2为氢，X为CH2O，Y不存在，Z为用氟、氰或碘取代的苯基。在某些实施例中，Z更具体地为18F-苯基或123I-苯基或131I-苯基。本发明还提供了其他化合物。
• Bolyard; McElvain, Journal of the American Chemical Society, 1929, vol. 51, p. 924
  作者：Bolyard、McElvain

  DOI：——

  日期：——
• DE292846
  申请人：——

  公开号：——

  公开（公告）日：——
• US8795630B2
  申请人：——

  公开号：US8795630B2

  公开（公告）日：2014-08-05
• [EN] BUTYRYLCHOLINESTERASE LIGANDS AS DIAGNOSTIC TOOLS AND TREATMENT FOR DESEASES OF THE NERVOUS SYSTEM<br/>[FR] LIGANDS DE LA BUTYRYLCHOLINESTÉRASE EN TANT QU'OUTILS DE DIAGNOSTIC ET DE TRAITEMENT DES PATHOLOGIES DU SYSTÈME NERVEUX
  申请人：TREVENTIS CORP

  公开号：WO2010025368A1

  公开（公告）日：2010-03-04

  Compounds useful for the early diagnosis of malignant tumors, multiple sclerosis, and especially Alzheimer's Disease and related dementias; especially compounds of Formula (I) wherein R1 is selected from the group consisting of hydrogen, cyano, fluoro, iodo, alkyl, and aryl; R2 is selected from the group consisting of hydrogen, alkyl, and aryl; X is selected from the group consisting of CH2, CH2O, oxygen, OCH2, CH2S, SCH2, NH, N-alkyl, and N-aryl; Y is an optional spacer group, absent or selected from the group consisting of oxygen, sulfur, NH, N-alkyl, and N-aryl; and Z is selected from the group consisting of alkyl substituted with cyano, fluoro, or iodo and aryl substituted with cyano, fluoro, or iodo. In a preferred embodiment, R1 and R2 are hydrogen, X is CH2O, Y is absent, and Z is phenyl substituted with fluoro, cyano, or iodo. In some embodiments, Z is more specifically 18F-phenyl or 123I-phenyl or 131I-phenyl. Other compounds are also provided.