4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-propanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one | 873946-87-3

• 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: 4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-propanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
• CAS: 873946-87-3
• 化学式: C₂₇H₂₈F₆N₄O₃
• 分子量: 570.535
• InChiKey: GFCNNDWJXVBZAN-JHTITAFHSA-N

物化性质

• 密度：
  1.37±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  83
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-propanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 12.0h， 以100%的产率得到4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-[(E)-C-ethyl-N-methoxycarbonimidoyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
  参考文献：
  名称：

  [EN] PIPERIDINE DERIVATIVES AS NK1 ANTAGONISTS
  [FR] ANTAGONISTES DE NK1

  摘要：

  公开号：

  WO2006007540A3
• 作为产物：
  描述：

  benzyl (2S,5S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(5-oxo-1H-1,2,4-triazol-4-yl)-2-phenyl-5-prop-2-enoylpiperidine-1-carboxylate 在 palladium(II) hydroxide/carbon 氢气 作用下， 以 乙醇 为溶剂， 反应 0.5h， 以88%的产率得到4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenyl-3-propanoylpiperidin-3-yl]-1H-1,2,4-triazol-5-one
  参考文献：
  名称：

  [EN] PIPERIDINE DERIVATIVES AS NK1 ANTAGONISTS
  [FR] ANTAGONISTES DE NK1

  摘要：

  公开号：

  WO2006007540A3

文献信息

• Piperidine derivatives as NK1 antagonists
  申请人：OPKO Health, Inc.

  公开号：EP2522664A1

  公开（公告）日：2012-11-14

  A compound having the general structure shown in Formula I: or pharmaceutically acceptable salts and/or solvates thereof are useful in treating diseases or conditions mediated by NK, receptors, for example various physiological disorders, symptoms or diseases, including emesis, depression, anxiety and cough.

  具有式 I 所示一般结构的化合物： 或其药学上可接受的盐和/或溶解物，可用于治疗由 NK 受体介导的疾病或病症，例如各种生理紊乱、症状或疾病，包括呃逆、抑郁、焦虑和咳嗽。
• EP1799666B1
  申请人：——

  公开号：EP1799666B1

  公开（公告）日：2016-03-16
• NK 1 ANTAGONISTS
  申请人：PALANI Anandan

  公开号：US20100190759A1

  公开（公告）日：2010-07-29

  A compound having the general structure shown in Formula I: or pharmaceutically acceptable salts and/or solvates thereof are useful in treating diseases or conditions mediated by NK 1 receptors, for example various physiological disorders, symptoms or diseases, including emesis, depression, anxiety and cough.
• NK1 Antagonists
  申请人：Palani Anandan

  公开号：US20120295879A1

  公开（公告）日：2012-11-22

  A compound having the general structure shown in Formula I: or pharmaceutically acceptable salts and/or solvates thereof are useful in treating diseases or conditions mediated by NK 1 receptors, for example various physiological disorders, symptoms or diseases, including emesis, depression, anxiety and cough.
• NK1 ANTAGONISTS
  申请人：OPKO Health, Inc.

  公开号：US20140296196A1

  公开（公告）日：2014-10-02

  A compound having the general structure shown in Formula I: or pharmaceutically acceptable salts and/or solvates thereof are useful in treating diseases or conditions mediated by NK 1 receptors, for example various physiological disorders, symptoms or diseases, including emesis, depression, anxiety and cough.