di-tert-butyl 4,4'-((1,4-phenylenebis(methylene))bis(5,6-dichloro-1H-benzo[d]imidazole-1,2-diyl))bis(piperidine-1-carboxylate) | 578709-55-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: di-tert-butyl 4,4'-((1,4-phenylenebis(methylene))bis(5,6-dichloro-1H-benzo[d]imidazole-1,2-diyl))bis(piperidine-1-carboxylate)
• CAS: 578709-55-4
• 化学式: C₄₂H₄₈Cl₄N₆O₄
• 分子量: 842.693
• InChiKey: YRAYMLNNEZOALH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.33
• 重原子数：
  56.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  94.72
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  di-tert-butyl 4,4'-((1,4-phenylenebis(methylene))bis(5,6-dichloro-1H-benzo[d]imidazole-1,2-diyl))bis(piperidine-1-carboxylate) 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 2.0h， 以98%的产率得到5,6-Dichloro-1-[[4-[(5,6-dichloro-2-piperidin-4-ylbenzimidazol-1-yl)methyl]phenyl]methyl]-2-piperidin-4-ylbenzimidazole
  参考文献：
  名称：

  Synthesis and biological evaluations of novel benzimidazoles as potential antibacterial agents

  摘要：

  A series of novel benzimidazole derivatives were synthesized via parallel solution-phase chemistry. Many of these compounds were found to inhibit the growth of Staphylococcus aureus and Escherichia coli. Several analogues exhibited low micromolar minimal inhibitory concentrations (MIC) against both Gram-positive and Gram-negative bacteria of clinical relevance and could serve as leads for further optimizations for antibacterial research. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.051
• 作为产物：
  描述：

  4,5-二氯邻苯二胺 在 4-二甲氨基吡啶 、 sodium hydroxide 、 sodium hydride 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 生成 di-tert-butyl 4,4'-((1,4-phenylenebis(methylene))bis(5,6-dichloro-1H-benzo[d]imidazole-1,2-diyl))bis(piperidine-1-carboxylate)
  参考文献：
  名称：

  Synthesis and biological evaluations of novel benzimidazoles as potential antibacterial agents

  摘要：

  A series of novel benzimidazole derivatives were synthesized via parallel solution-phase chemistry. Many of these compounds were found to inhibit the growth of Staphylococcus aureus and Escherichia coli. Several analogues exhibited low micromolar minimal inhibitory concentrations (MIC) against both Gram-positive and Gram-negative bacteria of clinical relevance and could serve as leads for further optimizations for antibacterial research. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.12.051