2-[1-苄基-4-哌啶基]-2-苯基戊二腈 | 83898-32-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 2-[1-苄基-4-哌啶基]-2-苯基戊二腈
• 英文名称: 2-(1-benzyl-piperidin-4-yl)-2-phenyl-pentanedinitrile
• 英文别名: 2-(1-benzyl-4-piperidyl)-2-phenylglutaronitrile；2-(1-Benzylpiperidin-4-yl)-2-phenylpentanedinitrile
• CAS: 83898-32-2
• 化学式: C₂₃H₂₅N₃
• 分子量: 343.472
• InChiKey: DYAREKOTPJQVFN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  50.8
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2933399090

反应信息

• 作为反应物：
  描述：

  2-[1-苄基-4-哌啶基]-2-苯基戊二腈 在 硫酸 作用下， 以 溶剂黄146 为溶剂， 生成 3-苯基-1'-(苯基甲基)-[3,4'-联哌啶]-2,6-二酮
  参考文献：
  名称：

  Synthesis and structure–activity relationship of benzetimide derivatives as human CXCR3 antagonists

  摘要：

  The synthesis and evaluation of benzetimide derivatives showing potent CXCR3 antagonism are described. Optimization of the screening hits led to the identification of more potent CXCR3 antagonists devoid of anti-cholinergic activity and identification of the key pharmacophore moieties of the series. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.115
• 作为产物：
  描述：

  1-苄基-4-(alpha-氰基苄基)-哌啶 、 丙烯腈 在 苄基三甲基氢氧化铵 作用下， 以 1,4-二氧六环 为溶剂， 反应 18.0h， 生成 2-[1-苄基-4-哌啶基]-2-苯基戊二腈
  参考文献：
  名称：

  Synthesis and structure–activity relationship of benzetimide derivatives as human CXCR3 antagonists

  摘要：

  The synthesis and evaluation of benzetimide derivatives showing potent CXCR3 antagonism are described. Optimization of the screening hits led to the identification of more potent CXCR3 antagonists devoid of anti-cholinergic activity and identification of the key pharmacophore moieties of the series. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.115

文献信息

• Synthesis and structure–activity relationship of benzetimide derivatives as human CXCR3 antagonists
  作者：Jean-Pierre Bongartz、Mieke Buntinx、Erwin Coesemans、Bart Hermans、Guy Van Lommen、Jean Van Wauwe

  DOI：10.1016/j.bmcl.2008.07.115

  日期：2008.11

  The synthesis and evaluation of benzetimide derivatives showing potent CXCR3 antagonism are described. Optimization of the screening hits led to the identification of more potent CXCR3 antagonists devoid of anti-cholinergic activity and identification of the key pharmacophore moieties of the series. (c) 2008 Elsevier Ltd. All rights reserved.