2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-3-phenylpropanoic acid | 1143582-79-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 苯丙酸
• 英文名称: 2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-3-phenylpropanoic acid
• CAS: 1143582-79-9
• 化学式: C₁₉H₂₇NO₄
• 分子量: 333.428
• InChiKey: JXHSBKZHWRYKGC-UHFFFAOYSA-N

物化性质

• 沸点：
  468.1±18.0 °C(Predicted)
• 密度：
  1.141±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.58
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  66.84
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-3-phenylpropanoic acid 、 环丙基甲胺 在 N-甲基吗啉 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以96%的产率得到tert-butyl 4-(1-((cyclopropylmethyl)amino)-1-oxo-3-phenylpropan-2-yl)piperidine-1-carboxylate
  参考文献：
  名称：

  The design and discovery of novel amide CCR5 antagonists

  摘要：

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.012
• 作为产物：
  描述：

  溴甲苯 、 1-叔丁氧羰基-4-哌啶乙酸 在 lithium diisopropyl amide 作用下， 以 四氢呋喃 为溶剂， 以20%的产率得到2-(1-(tert-butoxycarbonyl)piperidin-4-yl)-3-phenylpropanoic acid
  参考文献：
  名称：

  The design and discovery of novel amide CCR5 antagonists

  摘要：

  The synthesis of a range of novel amine-containing structures and their primary potency as inhibitors of HIV-1 fusion via blocking of the CCR5 receptor is described. The development of the medicinal chemistry strategy and SAR's which led to the identification of the piperidine amide compounds 33 and 36 as excellent leads for further evaluation is described, along with key physicochemical data which highlighted their lead potential. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.012