1-O-benzyl 3-O-methyl (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-1,3-dicarboxylate | 873947-99-0

• 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: 1-O-benzyl 3-O-methyl (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-1,3-dicarboxylate
• CAS: 873947-99-0
• 化学式: C₃₄H₃₂F₆N₄O₆
• 分子量: 706.642
• InChiKey: DHPOOHQFIGCHJW-RXMJOPNQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  50
• 可旋转键数：
  11
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  110
• 氢给体数：
  1
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  1-O-benzyl 3-O-methyl (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-1,3-dicarboxylate 在 10% Pd(OH)2/C 氢气 作用下， 反应 0.5h， 以78%的产率得到methyl (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-3-carboxylate
  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：

  、 三甲基硅烷化重氮甲烷 以 甲醇 、 苯 为溶剂， 反应 0.33h， 生成 1-O-benzyl 3-O-methyl (3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(5-oxo-1H-1,2,4-triazol-4-yl)-6-phenylpiperidine-1,3-dicarboxylate
  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

• EP1799666B1
  申请人：——

  公开号：EP1799666B1

  公开（公告）日：2016-03-16
• Piperidine derivatives as NK1 antagonists
  申请人：OPKO Health, Inc.

  公开号：EP2522664B1

  公开（公告）日：2017-04-12
• 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.