(3-(4-chlorophenylamino)-1H-pyrazol-5-yl)(3-methylpiperidin-1-yl)methanone | 1204316-93-7

• 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: (3-(4-chlorophenylamino)-1H-pyrazol-5-yl)(3-methylpiperidin-1-yl)methanone
• 英文别名: [3-(4-chloroanilino)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
• CAS: 1204316-93-7
• 化学式: C₁₆H₁₉ClN₄O
• 分子量: 318.806
• InChiKey: RHVYRXNLGSDCED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  5-(4-chlorophenylamino)-2H-pyrazole-3-carboxylic acid 、 3-甲基哌啶 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 (3-(4-chlorophenylamino)-1H-pyrazol-5-yl)(3-methylpiperidin-1-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.