4-(3-Piperidin-1-yl-propyl)-benzoic acid methyl ester | 223577-14-8

• 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: 4-(3-Piperidin-1-yl-propyl)-benzoic acid methyl ester
• CAS: 223577-14-8
• 化学式: C₁₆H₂₃NO₂
• 分子量: 261.364
• InChiKey: RZTKOIBACBFGEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.89
• 重原子数：
  19.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  29.54
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4-(3-Piperidin-1-yl-propyl)-benzoic acid methyl ester 在 sodium hydroxide 作用下， 反应 12.0h， 以70%的产率得到4-(3-Piperidin-1-ylpropyl)benzoic acid
  参考文献：
  名称：

  Novel nonsteroidal selective estrogen receptor modulators. Carbon and heteroatom replacement of oxygen in the ethoxypiperidine region of raloxifene

  摘要：

  Compounds were synthesized where oxygen in the ethoxypiperidine region of raloxifene is replaced with carbon, sulfur, or nitrogen linkages. Thia- and aza-substituted compounds were prepared by novel methodology. The compounds were evaluated in vitro as selective estrogen receptor modulators (SERMs). Calculations suggested the compounds exhibit an ER-a binding affinity/conformational energy relationship. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00050-5
• 作为产物：
  描述：

  1-[4-(3-溴丙基)苯基]乙酮 在 sodium hydroxide 、 溴 、 potassium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 11.0h， 生成 4-(3-Piperidin-1-yl-propyl)-benzoic acid methyl ester
  参考文献：
  名称：

  Novel nonsteroidal selective estrogen receptor modulators. Carbon and heteroatom replacement of oxygen in the ethoxypiperidine region of raloxifene

  摘要：

  Compounds were synthesized where oxygen in the ethoxypiperidine region of raloxifene is replaced with carbon, sulfur, or nitrogen linkages. Thia- and aza-substituted compounds were prepared by novel methodology. The compounds were evaluated in vitro as selective estrogen receptor modulators (SERMs). Calculations suggested the compounds exhibit an ER-a binding affinity/conformational energy relationship. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00050-5