3-(4-Cyanobenzyl)-1-(1-(2-(1-(4-fluoro-2-hydroxybenzoyl)-4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)-1-(3-fluorophenyl)urea | 1259931-88-8

• 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-Cyanobenzyl)-1-(1-(2-(1-(4-fluoro-2-hydroxybenzoyl)-4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)-1-(3-fluorophenyl)urea
• 英文别名: 3-[(4-cyanophenyl)methyl]-1-[1-[2-[1-(4-fluoro-2-hydroxybenzoyl)-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-1-(3-fluorophenyl)urea
• CAS: 1259931-88-8
• 化学式: C₄₀H₄₀F₃N₅O₃
• 分子量: 695.785
• InChiKey: AUXLEXOOIRAZSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  51
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  99.9
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-(4-cyanobenzyl)-1-(3-fluorophenyl)-1-(1-(2-(4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)urea 、 4-氟水杨酸 在 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， 生成 3-(4-Cyanobenzyl)-1-(1-(2-(1-(4-fluoro-2-hydroxybenzoyl)-4-(3-fluorophenyl)piperidin-4-yl)ethyl)piperidin-4-yl)-1-(3-fluorophenyl)urea
  参考文献：
  名称：

  Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (II): Modification of the acyl portion

  摘要：

  Modification of the acyl moiety in the CCR5 lead molecule 2 led to identification of several new classes of CCR5 antagonists. Antiviral activity and pharmacokinetic properties of the synthesized compounds were evaluated. Structure-activity relationship (SAR) derived from these studies further guided the optimization efforts, ultimately leading to the discovery of 36 with an acceptable drug-like profile. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.10.042

文献信息

• Discovery of N-benzyl-N′-(4-pipyridinyl)urea CCR5 antagonists as anti-HIV-1 agents (II): Modification of the acyl portion
  作者：Maosheng Duan、Jennifer Peckham、Mark Edelstein、Robert Ferris、Wieslaw M. Kazmierski、Andrew Spaltenstein、Pat Wheelan、Zhiping Xiong

  DOI：10.1016/j.bmcl.2010.10.042

  日期：2010.12

  Modification of the acyl moiety in the CCR5 lead molecule 2 led to identification of several new classes of CCR5 antagonists. Antiviral activity and pharmacokinetic properties of the synthesized compounds were evaluated. Structure-activity relationship (SAR) derived from these studies further guided the optimization efforts, ultimately leading to the discovery of 36 with an acceptable drug-like profile. (C) 2010 Elsevier Ltd. All rights reserved.