1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-N-(3,4-dichlorobenzyl)-N-methylmethanamine

• 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: 1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-N-(3,4-dichlorobenzyl)-N-methylmethanamine
• 英文别名: N-[[5-chloro-6-[4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyridin-3-yl]methyl]-1-(3,4-dichlorophenyl)-N-methylmethanamine
• 化学式: C₃₁H₃₆Cl₂N₅OPol
• 分子量: 607.4
• InChiKey: DFVORCVGALOMLM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-N-(3,4-dichlorobenzyl)-N-methylmethanamine 在 三氟乙酸 作用下， 以 甲醇 为溶剂， 生成 5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)-N-phenethylnicotinamide
  参考文献：
  名称：

  Novel CXCR3 antagonists with a piperazinyl-piperidine core

  摘要：

  High-throughput screening of an encoded combinatorial aryl piperazine library led to the identification of a novel series of potent piperazinyl-piperidine based CXCR3 antagonists. Analogs of the initial hit were synthesized via solid and solution phase methods to probe the influence of structure on the CXCR3 binding of these molecules. Various functional groups were found to contribute to the overall potency and essential molecular features were identified. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.020
• 作为产物：
  描述：

  聚合甲醛 、 1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-N-(3,4-dichlorobenzyl)methanamine 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 水 、 1,2-二氯乙烷 为溶剂， 生成 1-(5-chloro-6-(4-(1-(4-chlorobenzyl)piperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-N-(3,4-dichlorobenzyl)-N-methylmethanamine
  参考文献：
  名称：

  Novel CXCR3 antagonists with a piperazinyl-piperidine core

  摘要：

  High-throughput screening of an encoded combinatorial aryl piperazine library led to the identification of a novel series of potent piperazinyl-piperidine based CXCR3 antagonists. Analogs of the initial hit were synthesized via solid and solution phase methods to probe the influence of structure on the CXCR3 binding of these molecules. Various functional groups were found to contribute to the overall potency and essential molecular features were identified. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.020

文献信息

• Novel CXCR3 antagonists with a piperazinyl-piperidine core
  作者：Brian F. McGuinness、Carolyn DiIanni Carroll、Lisa Guise Zawacki、Guizhen Dong、Cangming Yang、Doug W. Hobbs、Biji Jacob-Samuel、James W. Hall、Chung-Her Jenh、Joseph A. Kozlowski、Gopinadhan N. Anilkumar、Stuart B. Rosenblum

  DOI：10.1016/j.bmcl.2009.07.020

  日期：2009.9

  High-throughput screening of an encoded combinatorial aryl piperazine library led to the identification of a novel series of potent piperazinyl-piperidine based CXCR3 antagonists. Analogs of the initial hit were synthesized via solid and solution phase methods to probe the influence of structure on the CXCR3 binding of these molecules. Various functional groups were found to contribute to the overall potency and essential molecular features were identified. (C) 2009 Elsevier Ltd. All rights reserved.