(4-(3-Benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidin-1-yl)(2,4-dimethylpyridin-3-yl)methanone | 1143582-05-1

• 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-Benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidin-1-yl)(2,4-dimethylpyridin-3-yl)methanone
• 英文别名: [4-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-(2,4-dimethylpyridin-3-yl)methanone
• CAS: 1143582-05-1
• 化学式: C₃₂H₃₈N₄O
• 分子量: 494.68
• InChiKey: WPATYPNXFWWASD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  39.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,4-二甲基吡啶-3-羧酸 、 tert-butyl 4-(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidine-1-carboxylate 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以21%的产率得到(4-(3-Benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)piperidin-1-yl)(2,4-dimethylpyridin-3-yl)methanone
  参考文献：
  名称：

  The design and discovery of novel amide CCR5 antagonists

  摘要：

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.012

文献信息

• The design and discovery of novel amide CCR5 antagonists
  作者：David C. Pryde、Martin Corless、David R. Fenwick、Helen J. Mason、Blanda C. Stammen、Peter T. Stephenson、David Ellis、David Bachelor、David Gordon、Christopher G. Barber、Anthony Wood、Donald S. Middleton、David C. Blakemore、Gemma C. Parsons、Rachel Eastwood、Michelle Y. Platts、Keith Statham、Kerry A. Paradowski、Catherine Burt、Wolfgang Klute

  DOI：10.1016/j.bmcl.2009.01.012

  日期：2009.2

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.