tert-butyl 4-(2'-(((3-methoxyphenethyl)amino)methyl)-[1,1'-biphenyl]-4-yl)piperazine-1-carboxylate | 1100255-87-5

• 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: tert-butyl 4-(2'-(((3-methoxyphenethyl)amino)methyl)-[1,1'-biphenyl]-4-yl)piperazine-1-carboxylate
• CAS: 1100255-87-5
• 化学式: C₃₁H₃₉N₃O₃
• 分子量: 501.669
• InChiKey: VHIAVPOSXJMYMP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.75
• 重原子数：
  37.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  54.04
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-(2'-(((3-methoxyphenethyl)amino)methyl)-[1,1'-biphenyl]-4-yl)piperazine-1-carboxylate 、 环己基异氰酸酯 以 二氯甲烷 为溶剂， 以100%的产率得到tert-butyl 4-(2'-((3-cyclohexyl-1-(3-methoxyphenethyl)ureido)methyl)-[1,1'-biphenyl]-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  Identification of small molecule agonists of the motilin receptor

  摘要：

  High-throughput screening resulted in the identification of a series of novel motilin receptor agonists with relatively low molecular weights. The series originated from an array of biphenyl derivatives designed to target 7-transmembrane (7-TM) receptors. Further investigation of the structure-activity relationship within the series resulted in the identi. cation of compound (22) as a potent and selective agonist at the motilin receptor. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.071
• 作为产物：
  描述：

  Tert-butyl 4-[4-(2-formylphenyl)phenyl]piperazine-1-carboxylate 、 3-甲氧基苯乙胺 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 为溶剂， 反应 6.0h， 以42%的产率得到tert-butyl 4-(2'-(((3-methoxyphenethyl)amino)methyl)-[1,1'-biphenyl]-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  Identification of small molecule agonists of the motilin receptor

  摘要：

  High-throughput screening resulted in the identification of a series of novel motilin receptor agonists with relatively low molecular weights. The series originated from an array of biphenyl derivatives designed to target 7-transmembrane (7-TM) receptors. Further investigation of the structure-activity relationship within the series resulted in the identi. cation of compound (22) as a potent and selective agonist at the motilin receptor. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.071