{3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester | 168017-78-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: {3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester
• 英文别名: tert-butyl N-[4-oxo-4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butyl]carbamate
• CAS: 168017-78-5
• 化学式: C₂₄H₃₉N₃O₄
• 分子量: 433.591
• InChiKey: GXWHNNAJEOYVNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  79.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  {3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester 在 盐酸 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 乙酸酐 、 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 4-{2-[2-Oxo-5-phenyl-3-(3-m-tolyl-ureido)-2,3-dihydro-benzo[e][1,4]diazepin-1-yl]-acetylamino}-N-[3-(3-piperidin-1-ylmethyl-phenoxy)-propyl]-butyramide
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x
• 作为产物：
  描述：

  N-3-[3-(1-哌啶甲基)-苯氧基]丙胺 、 N-BOC-GAMMA-氨基丁酸 生成 {3-[3-(3-Piperidin-1-ylmethyl-phenoxy)-propylcarbamoyl]-propyl}-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Design, synthesis, and pharmacological evaluation of dual histamine H2 and gastrin receptor antagonists

  摘要：

  The joint type of hybrid molecules composed of two pharmacophore moieties taken from histamine H-2 and gastrin receptor antagonists have been designed and synthesized to exhibit dual histamine H-2 and gastrin receptor antagonistic activities. Here we report the importance of spacers as well as binding sites of both pharmacophores for the dual activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00248-x