2-[4-[5-Methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine | 1338238-32-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[4-[5-Methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
• CAS: 1338238-32-6
• 化学式: C₂₀H₂₀F₃N₅
• 分子量: 387.408
• InChiKey: BBIMUOMBAXOPSX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  46.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3,4,5,6-tetrahydro-2H-[1,2']-bipyridinyl-4-carboxylic acid ethyl ester 在 N-甲基吗啉 、 草酰氯 、 sodium hydroxide 、 三氯氧磷 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 109.5h， 生成 2-[4-[5-Methyl-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]pyridine
  参考文献：
  名称：

  Discovery of PF-184563, a potent and selective V1a antagonist for the treatment of dysmenorrhoea. The influence of compound flexibility on microsomal stability

  摘要：

  The V1a receptor has emerged as an attractive target for a range of indications including Raynaud's disease and dysmenorrhoea. As part of an effort to discover a new class of orally active V1a antagonist, we optimised a highly lipophilic, metabolically unstable lead into a range of potent, selective and metabolically stable V1a antagonists. In this communication, we demonstrate the series-dependent effect of limiting the number of rotatable bonds in order to decrease Cytochrome P450-mediated metabolism. This effort culminated in the discovery of PF-184563, a novel, selective V1a antagonist with excellent in vitro and in vivo properties. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.038