4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-(1-methyl-piperidin-4-yl)-4-phenyl-tetrahydro-pyrimidin-2-one

• 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: 4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-(1-methyl-piperidin-4-yl)-4-phenyl-tetrahydro-pyrimidin-2-one
• 英文别名: 4-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-1-(1-methylpiperidin-4-yl)-4-phenyl-1,3-diazinan-2-one
• 化学式: C₂₆H₂₉F₆N₃O₂
• 分子量: 529.526
• InChiKey: BQKDSNCDSINORV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  44.8
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  D-苯甘氨酸甲酯盐酸盐 在 palladium dihydroxide 盐酸 、 lithium aluminium tetrahydride 、 氢气 、 sodium cyanoborohydride 、 溶剂黄146 、 三乙胺 、 silver(l) oxide 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 N,N-二甲基甲酰胺 为溶剂， -78.0~80.0 ℃ 、344.74 kPa 条件下， 反应 120.0h， 生成 4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-(1-methyl-piperidin-4-yl)-4-phenyl-tetrahydro-pyrimidin-2-one
  参考文献：
  名称：

  Cyclic urea derivatives as potent NK1 selective antagonists

  摘要：

  A series of novel five- and six-membered ring urea derivatives have been described as potent and selective NK1 receptor antagonists. Several compounds in this series exhibited good oral activity and brain penetration. Syntheses of these compounds are also described herein. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.05.111

文献信息

• Cyclic urea derivatives as potent NK1 selective antagonists
  作者：Ho-Jane Shue、Xiao Chen、Neng-Yang Shih、David J. Blythin、Sunil Paliwal、Ling Lin、Danlin Gu、John H. Schwerdt、Sapna Shah、Gregory A. Reichard、John J. Piwinski、Ruth A. Duffy、Jean E. Lachowicz、Vicki L. Coffin、Fei Liu、Amin A. Nomeir、Cynthia A. Morgan、Geoffrey B. Varty

  DOI：10.1016/j.bmcl.2005.05.111

  日期：2005.9

  A series of novel five- and six-membered ring urea derivatives have been described as potent and selective NK1 receptor antagonists. Several compounds in this series exhibited good oral activity and brain penetration. Syntheses of these compounds are also described herein. (c) 2005 Elsevier Ltd. All rights reserved.