2-[4-(Adamantane-1-carbonyl)-piperazin-1-yl]-benzonitrile | 1174047-14-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 2-[4-(Adamantane-1-carbonyl)-piperazin-1-yl]-benzonitrile
• 英文别名: 2-[4-(adamantane-1-carbonyl)piperazin-1-yl]benzonitrile
• CAS: 1174047-14-3
• 化学式: C₂₂H₂₇N₃O
• 分子量: 349.476
• InChiKey: WXZFVWPFDHAMFM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  47.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  金刚烷酰氯 、 1-(2-苯甲腈)哌嗪 在 solid phase supported DIEA 作用下， 以 二氯甲烷 为溶剂， 生成 2-[4-(Adamantane-1-carbonyl)-piperazin-1-yl]-benzonitrile
  参考文献：
  名称：

  Discovery and SAR of novel mGluR5 non-competitive antagonists not based on an MPEP chemotype

  摘要：

  This Letter describes the discovery and SAR of three novel series of mGluR5 non-competitive antagonists/negative allosteric modulators (NAMs) not based on manipulation of an MPEP/MTEP chemotype. This work demonstrates fundamentally new mGluR5 NAM chemotypes with submicromolar potencies, and the first example of a mode of pharmacology 'switch' to provide PAMs with a non-MPEP scaffold. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.110

文献信息

• Discovery and SAR of novel mGluR5 non-competitive antagonists not based on an MPEP chemotype
  作者：Alice L. Rodriguez、Richard Williams、Ya Zhou、Stacey R. Lindsley、Uyen Le、Mark D. Grier、C. David Weaver、P. Jeffrey Conn、Craig W. Lindsley

  DOI：10.1016/j.bmcl.2009.04.110

  日期：2009.6

  This Letter describes the discovery and SAR of three novel series of mGluR5 non-competitive antagonists/negative allosteric modulators (NAMs) not based on manipulation of an MPEP/MTEP chemotype. This work demonstrates fundamentally new mGluR5 NAM chemotypes with submicromolar potencies, and the first example of a mode of pharmacology 'switch' to provide PAMs with a non-MPEP scaffold. (C) 2009 Elsevier Ltd. All rights reserved.