2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-(2-((1R,3r,5S)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)piperidin-1-yl)acetic acid | 1149362-74-2

• 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: 2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-(2-((1R,3r,5S)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)piperidin-1-yl)acetic acid
• CAS: 1149362-74-2
• 化学式: C₃₆H₄₀F₂N₄O₂
• 分子量: 598.736
• InChiKey: HTVPBKMQDVVVRD-WMDUMRETSA-N

物化性质

• 沸点：
  727.5±60.0 °C(predicted)
• 密度：
  1.32±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.04
• 重原子数：
  44.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  61.6
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-(2-((1R,3r,5S)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)piperidin-1-yl)acetic acid 在 氨 、 三乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 生成 2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-(2-((1R,3r,5S)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)piperidin-1-yl)acetamide
  参考文献：
  名称：

  [2-(4-Phenyl-4-piperidinyl)ethyl]amine based CCR5 antagonists: derivatizations at the N-terminal of the piperidine ring

  摘要：

  Several series of CCR5 antagonists have been discovered by derivatization at the N-terminal of the piperidine ring of the core template 2. Some derivatives exhibited potent inhibition against HIV-1 infection. The pharmacokinetic properties of the lead compounds 11a, 14a, 15b, and 16b have been evaluated in vivo. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.014
• 作为产物：
  描述：

  1-(8-{2-[4-(3-fluorophenyl)-4-piperidinyl]ethyl}-8-azabicyclo[3.2.1]oct-3-yl)-2-methyl-1H-benzimidazole 、 4-氟苯硼酸 、 乙醛酸 在 三乙胺 作用下， 以 四氢呋喃 、 水 为溶剂， 生成 2-(4-fluorophenyl)-2-(4-(3-fluorophenyl)-4-(2-((1R,3r,5S)-3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)piperidin-1-yl)acetic acid
  参考文献：
  名称：

  [2-(4-Phenyl-4-piperidinyl)ethyl]amine based CCR5 antagonists: derivatizations at the N-terminal of the piperidine ring

  摘要：

  Several series of CCR5 antagonists have been discovered by derivatization at the N-terminal of the piperidine ring of the core template 2. Some derivatives exhibited potent inhibition against HIV-1 infection. The pharmacokinetic properties of the lead compounds 11a, 14a, 15b, and 16b have been evaluated in vivo. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.014