N-tert-butoxycarbonyl-3-(3,4-dichlorophenyl)-3-{3-[4-(pyrrolidinocarbonylmethyl)piperazin-1-yl]propyl}piperidine | 256497-29-7

• 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: N-tert-butoxycarbonyl-3-(3,4-dichlorophenyl)-3-{3-[4-(pyrrolidinocarbonylmethyl)piperazin-1-yl]propyl}piperidine
• 英文别名: Tert-butyl 3-(3,4-dichlorophenyl)-3-[3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propyl]piperidine-1-carboxylate
• CAS: 256497-29-7
• 化学式: C₂₉H₄₄Cl₂N₄O₃
• 分子量: 567.599
• InChiKey: IXZFNSJDEHFTHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  38
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.72
• 拓扑面积：
  56.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-tert-butoxycarbonyl-3-(3,4-dichlorophenyl)-3-{3-[4-(pyrrolidinocarbonylmethyl)piperazin-1-yl]propyl}piperidine 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 2-(4-{3-[3-(3,4-Dichloro-phenyl)-piperidin-3-yl]-propyl}-piperazin-1-yl)-1-pyrrolidin-1-yl-ethanone
  参考文献：
  名称：

  Investigation of SAR requirements of SR 142801 through an indexed combinatorial library in solution

  摘要：

  To rapidly gain information on structure-activity relationship (SAR) requirements of the human neurokinin 3 (hNK-3) receptor antagonist SR 142801, an indexed combinatorial Library was synthesised in solution and screened on the hNK-3 receptor. SAR considerations drawn from binding affinity of combinatorial mixtures were confirmed through the synthesis and biological evaluation of some individual compounds. (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00210-x
• 作为产物：
  描述：

  3-(3-(3,4-二氯苯基)哌啶-3-基)-1-丙醇 在 potassium carbonate 、 三乙胺 、 potassium iodide 作用下， 以 二氯甲烷 、 丙酮 、 乙腈 为溶剂， 反应 36.0h， 生成 N-tert-butoxycarbonyl-3-(3,4-dichlorophenyl)-3-{3-[4-(pyrrolidinocarbonylmethyl)piperazin-1-yl]propyl}piperidine
  参考文献：
  名称：

  Investigation of SAR requirements of SR 142801 through an indexed combinatorial library in solution

  摘要：

  To rapidly gain information on structure-activity relationship (SAR) requirements of the human neurokinin 3 (hNK-3) receptor antagonist SR 142801, an indexed combinatorial Library was synthesised in solution and screened on the hNK-3 receptor. SAR considerations drawn from binding affinity of combinatorial mixtures were confirmed through the synthesis and biological evaluation of some individual compounds. (C) 1999 Editions scientifiques et medicales Elsevier SAS.

  DOI：

  10.1016/s0223-5234(99)00210-x

文献信息

• Investigation of SAR requirements of SR 142801 through an indexed combinatorial library in solution
  作者：L Raveglia

  DOI：10.1016/s0223-5234(99)00210-x

  日期：1999.10

  To rapidly gain information on structure-activity relationship (SAR) requirements of the human neurokinin 3 (hNK-3) receptor antagonist SR 142801, an indexed combinatorial Library was synthesised in solution and screened on the hNK-3 receptor. SAR considerations drawn from binding affinity of combinatorial mixtures were confirmed through the synthesis and biological evaluation of some individual compounds. (C) 1999 Editions scientifiques et medicales Elsevier SAS.