4-(2-Benzyl-5-ethyl-3H-imidazol-4-yl)-piperidine-1-carboxylic acid tert-butyl ester | 301221-85-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-(2-Benzyl-5-ethyl-3H-imidazol-4-yl)-piperidine-1-carboxylic acid tert-butyl ester
• 英文别名: tert-butyl 4-(2-benzyl-5-ethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
• CAS: 301221-85-2
• 化学式: C₂₂H₃₁N₃O₂
• 分子量: 369.507
• InChiKey: YHXGHVFCUMUVRT-UHFFFAOYSA-N

物化性质

• 沸点：
  562.7±50.0 °C(Predicted)
• 密度：
  1?+-.0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  58.2
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(2-Benzyl-5-ethyl-3H-imidazol-4-yl)-piperidine-1-carboxylic acid tert-butyl ester 在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 生成 4-(2-Benzyl-5-ethyl-3H-imidazol-4-yl)-piperidine
  参考文献：
  名称：

  Syntheses and SAR studies of 4-(heteroarylpiperdin-1-yl-methyl)-pyrrolidin-1-yl-acetic acid antagonists of the human CCR5 chemokine receptor

  摘要：

  Efforts toward the exploration of the title compounds as CCR5 antagonists are disclosed. The basis for such work stems from the fact that cellular proliferation of HIV-1 requires the cooperative assistance of both CCR5 and CD4 receptors. The synthesis and SAR of pyrrolidineacetic acid derivatives as CCR5 antagonists displaying potent binding and antiviral properties in a HeLa cell-based HIV-1 infectivity assay are discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.078
• 作为产物：
  描述：

  2-溴-1-(1-boc-哌啶-4-基)乙酮 在 palladium on activated charcoal sodium hydroxide 、 palladium on activated charcoal 、 四(三苯基膦)钯 、 氢气 、 碘 、 ammonium formate 、 溶剂黄146 作用下， 以 四氢呋喃 、 甲醇 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(2-Benzyl-5-ethyl-3H-imidazol-4-yl)-piperidine-1-carboxylic acid tert-butyl ester
  参考文献：
  名称：

  Syntheses and SAR studies of 4-(heteroarylpiperdin-1-yl-methyl)-pyrrolidin-1-yl-acetic acid antagonists of the human CCR5 chemokine receptor

  摘要：

  Efforts toward the exploration of the title compounds as CCR5 antagonists are disclosed. The basis for such work stems from the fact that cellular proliferation of HIV-1 requires the cooperative assistance of both CCR5 and CD4 receptors. The synthesis and SAR of pyrrolidineacetic acid derivatives as CCR5 antagonists displaying potent binding and antiviral properties in a HeLa cell-based HIV-1 infectivity assay are discussed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.04.078