1-[1,5-Bis-(2-chloro-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl]-4-methyl-piperazine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1-[1,5-Bis-(2-chloro-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl]-4-methyl-piperazine
• 英文别名: 1-[[1,5-Bis(2-chlorophenyl)-2-methyl-pyrrol-3-yl]methyl]-4-methyl-piperazine；1-[[1,5-bis(2-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-methylpiperazine
• 化学式: C₂₃H₂₅Cl₂N₃
• 分子量: 414.378
• InChiKey: BZEBEIXMHRCUIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  11.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,2-Bis-(2-chloro-phenyl)-5-methyl-1H-pyrrole 、 N-甲基哌嗪 、 聚合甲醛 在 溶剂黄146 作用下， 以 水 、 乙腈 为溶剂， 反应 3.0h， 以30%的产率得到1-[1,5-Bis-(2-chloro-phenyl)-2-methyl-1H-pyrrol-3-ylmethyl]-4-methyl-piperazine
  参考文献：
  名称：

  Antimycobacterial compounds. Optimization of the BM 212 structure, the lead compound for a new pyrrole derivative class

  摘要：

  Our work on antitubercular agents led to the identification of BM 212 as a lead compound among a series of pyrrole derivatives with good in vitro activity against mycobacteria and candidae. Further studies led us to synthesize additional pyrroles bearing the thiomorpholinomethyl moiety and different aryl substituents at N1 and C5. Some of them revealed very active, prompting us to design the new pyrrole derivatives 5-20 in the hope of increasing the activity and better understanding the influence of ortho halogens on the antimycobacterial activity. Microbiological data showed interesting in vitro activity toward Myeobacterium tuberculosis and atypical mycobacteria. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.11.018