1-[2-(Propan-2-yl)phenyl]piperazine hydrochloride | 1459802-94-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 1-[2-(Propan-2-yl)phenyl]piperazine hydrochloride
• 英文别名: 1-(2-propan-2-ylphenyl)piperazine;hydrochloride
• CAS: 1459802-94-8
• 化学式: C₁₃H₂₀N₂*ClH
• mdl: MFCD28506080
• 分子量: 240.776
• InChiKey: VQKUCRYLQWBSPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.79
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  15.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-[2-(Propan-2-yl)phenyl]piperazine hydrochloride 在 sodium carbonate 作用下， 生成 1-(2-异丙基苯基)哌嗪
  参考文献：
  名称：

  Synthesis and evaluation of a novel class Hsp90 inhibitors containing 1-phenylpiperazine scaffold

  摘要：

  Previously, we identified 1-(2-(4-bromophenoxy) ethoxy)-3-(4-(2-methoxyphenyl) piperazin-1-yl) propan- 2-ol (1) as a novel Hsp90 inhibitor with moderate activity through virtual screening. In this study, we report the optimization process of 1. A series of analogues containing the 1-phenylpiperazine core scaffold were synthesized and evaluated. The structure-activity relationships (SAR) for these compounds was also discussed for further molecular design. This effort afforded the most active inhibitor 13f with improved activity in not only target-based level, but also cell-based level compared with the original hit 1. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.070
• 作为产物：
  描述：

  二(2-氯乙基)胺盐酸盐 、 2-异丙基苯胺 反应 8.0h， 生成 1-[2-(Propan-2-yl)phenyl]piperazine hydrochloride
  参考文献：
  名称：

  Synthesis and evaluation of a novel class Hsp90 inhibitors containing 1-phenylpiperazine scaffold

  摘要：

  Previously, we identified 1-(2-(4-bromophenoxy) ethoxy)-3-(4-(2-methoxyphenyl) piperazin-1-yl) propan- 2-ol (1) as a novel Hsp90 inhibitor with moderate activity through virtual screening. In this study, we report the optimization process of 1. A series of analogues containing the 1-phenylpiperazine core scaffold were synthesized and evaluated. The structure-activity relationships (SAR) for these compounds was also discussed for further molecular design. This effort afforded the most active inhibitor 13f with improved activity in not only target-based level, but also cell-based level compared with the original hit 1. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.01.070