N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-methyl-benzamide

• 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-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-methyl-benzamide
• 英文别名: N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-3-methylbenzamide
• 化学式: C₂₃H₂₈ClN₃O₂
• 分子量: 413.947
• InChiKey: BKTRLKZQKDEDRS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  61.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-氨甲基哌啶 在 potassium carbonate 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 16.0h， 生成 N-({[1-(4-Chloro-benzyl)-piperidin-4-ylmethyl]-carbamoyl}-methyl)-3-methyl-benzamide
  参考文献：
  名称：

  Small molecule antagonists of the CCR2b receptor. Part 2: Discovery process and initial structure–activity relationships of diamine derivatives

  摘要：

  Structure-activity relationships (SAR) of a weakly active class of CCR2b inhibitors were utilized to initiate a ead evolution program employing the Drug Discovery Engine(TM). Several alternative structural series have been discovered that display nanomolar activity in the CCR2b binding and CCR2b-mediated chemotaxis assays. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.08.009

文献信息

• Small molecule antagonists of the CCR2b receptor. Part 2: Discovery process and initial structure–activity relationships of diamine derivatives
  作者：Wilna J. Moree、Ken-ichiro Kataoka、Michele M. Ramirez-Weinhouse、Tatsuki Shiota、Minoru Imai、Masaki Sudo、Takaharu Tsutsumi、Noriaki Endo、Yumiko Muroga、Takahiko Hada、Hiroko Tanaka、Takuya Morita、Jonathan Greene、Doug Barnum、John Saunders、Yoshinori Kato、Peter L. Myers、Christine M. Tarby

  DOI：10.1016/j.bmcl.2004.08.009

  日期：2004.11

  Structure-activity relationships (SAR) of a weakly active class of CCR2b inhibitors were utilized to initiate a ead evolution program employing the Drug Discovery Engine(TM). Several alternative structural series have been discovered that display nanomolar activity in the CCR2b binding and CCR2b-mediated chemotaxis assays. (C) 2004 Elsevier Ltd. All rights reserved.