isopropyl (4-(4-(4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)butoxy)phenyl)but-3-yn-1-yl)((isopropoxycarbonyl)oxy)carbamate | 848470-25-7

• 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: isopropyl (4-(4-(4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)butoxy)phenyl)but-3-yn-1-yl)((isopropoxycarbonyl)oxy)carbamate
• CAS: 848470-25-7
• 化学式: C₃₉H₄₇F₂N₃O₆
• 分子量: 691.815
• InChiKey: WAARVROVPHHIEH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  50.0
• 可旋转键数：
  13.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  80.78
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  isopropyl (4-(4-(4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)butoxy)phenyl)but-3-yn-1-yl)((isopropoxycarbonyl)oxy)carbamate 在 氢氧化钾 作用下， 以 异丙醇 为溶剂， 生成 propan-2-yl N-[4-[4-[4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]butoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
  参考文献：
  名称：

  5-Lipoxygenase inhibition by N-hydroxycarbamates in dual-function compounds

  摘要：

  A series of N-hydroxycarbamates containing a histaminergic H-1 receptor antagonist pharmacophore was synthesized. In vitro assays determined the compounds had both histaminergic binding and 5-lipoxygenase inhibiting activities comparable to the corresponding N-hydroxyurea analog. Animal models demonstrated antihistaminergic and the 5-lipopxygenase inhibitory activity, with the N-hydroxyurea analog having a better overall profile. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.023
• 作为产物：
  描述：

  4-[4-(4-Bromo-butoxy)-phenyl]-but-3-yn-1-ol 在 羟胺 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 isopropyl (4-(4-(4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)butoxy)phenyl)but-3-yn-1-yl)((isopropoxycarbonyl)oxy)carbamate
  参考文献：
  名称：

  5-Lipoxygenase inhibition by N-hydroxycarbamates in dual-function compounds

  摘要：

  A series of N-hydroxycarbamates containing a histaminergic H-1 receptor antagonist pharmacophore was synthesized. In vitro assays determined the compounds had both histaminergic binding and 5-lipoxygenase inhibiting activities comparable to the corresponding N-hydroxyurea analog. Animal models demonstrated antihistaminergic and the 5-lipopxygenase inhibitory activity, with the N-hydroxyurea analog having a better overall profile. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.023