Azocan-1-yl(6-(4-chlorophenylamino)pyridin-3-yl)methanone | 1204316-87-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Azocan-1-yl(6-(4-chlorophenylamino)pyridin-3-yl)methanone
• 英文别名: azocan-1-yl-[6-(4-chloroanilino)pyridin-3-yl]methanone
• CAS: 1204316-87-9
• 化学式: C₁₉H₂₂ClN₃O
• 分子量: 343.856
• InChiKey: HYIPRKOLBSYAEF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  45.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  七亚甲基亚胺 、 6-((4-Chlorophenyl)amino)nicotinic acid 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 乙二醇二甲醚 为溶剂， 反应 6.0h， 生成 Azocan-1-yl(6-(4-chlorophenylamino)pyridin-3-yl)methanone
  参考文献：
  名称：

  Piperidyl amides as novel, potent and orally active mGlu5 receptor antagonists with anxiolytic-like activity

  摘要：

  High throughput screening led to the identification of nicotinamide derivative 2 as a structurally novel mGluR5 antagonist. Optimization of the modular scaffold led to the discovery of 16m, a compound with high affinity for mGluR5 and excellent selectivity over other glutamate receptors. Compound 16m exhibits a favorable PK profile in rats, robust anxiolytic-like effects in three different animal models of fear and anxiety, as well as a good PK/PD correlation. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.001

文献信息

• Piperidyl amides as novel, potent and orally active mGlu5 receptor antagonists with anxiolytic-like activity
  作者：Carsten Spanka、Ralf Glatthar、Sandrine Desrayaud、Markus Fendt、David Orain、Thomas Troxler、Ivo Vranesic

  DOI：10.1016/j.bmcl.2009.11.001

  日期：2010.1

  High throughput screening led to the identification of nicotinamide derivative 2 as a structurally novel mGluR5 antagonist. Optimization of the modular scaffold led to the discovery of 16m, a compound with high affinity for mGluR5 and excellent selectivity over other glutamate receptors. Compound 16m exhibits a favorable PK profile in rats, robust anxiolytic-like effects in three different animal models of fear and anxiety, as well as a good PK/PD correlation. (C) 2009 Elsevier Ltd. All rights reserved.