3-[4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4H-1,2,4-oxadiazol-5-one | 1413286-13-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-[4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• CAS: 1413286-13-1
• 化学式: C₂₅H₂₆Cl₂N₄O₄
• 分子量: 517.412
• InChiKey: QAXGZLPJWOSHHV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  83.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,2-二氯-4-氟苯 在 N-甲基吡咯烷酮 、 potassium tert-butylate 、 三乙酰氧基硼氢化钠 、 溶剂黄146 、 bromo-tris(1-pyrrolidinyl)phosphonium hexafluorophosphate 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 51.5h， 生成 3-[4-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]phenyl]-4H-1,2,4-oxadiazol-5-one
  参考文献：
  名称：

  The discovery of CCR3/H1 dual antagonists with reduced hERG risk

  摘要：

  A series of dual CCR3/H-1 antagonists based on a bispiperidine scaffold were discovered. Introduction of an acidic group overcame hERG liability. Bioavailability was optimised by modulation of physico-chemical properties and physical form to deliver a compound suitable for clinical evaluation. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.08.124

文献信息

• The discovery of CCR3/H1 dual antagonists with reduced hERG risk
  作者：Ash Bahl、Patrick Barton、Keith Bowers、Steven Brough、Richard Evans、Christopher A. Luckhurst、Tobias Mochel、Matthew W.D. Perry、Aaron Rigby、Robert J. Riley、Hitesh Sanganee、Adam Sisson、Brian Springthorpe

  DOI：10.1016/j.bmcl.2012.08.124

  日期：2012.11

  A series of dual CCR3/H-1 antagonists based on a bispiperidine scaffold were discovered. Introduction of an acidic group overcame hERG liability. Bioavailability was optimised by modulation of physico-chemical properties and physical form to deliver a compound suitable for clinical evaluation. (C) 2012 Elsevier Ltd. All rights reserved.