benzyl 4-[3-(ethylcarbamoyl)phenyl]piperazine-1-carboxylate | 888221-21-4

• 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: benzyl 4-[3-(ethylcarbamoyl)phenyl]piperazine-1-carboxylate
• CAS: 888221-21-4
• 化学式: C₂₁H₂₅N₃O₃
• 分子量: 367.448
• InChiKey: SHISIOZBBSWDTB-UHFFFAOYSA-N

物化性质

• 沸点：
  571.0±50.0 °C(Predicted)
• 密度：
  1.193±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  27
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  61.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  benzyl 4-[3-(ethylcarbamoyl)phenyl]piperazine-1-carboxylate 在 palladium 10% on activated carbon 、 氢气 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 反应 21.0h， 生成 N,N-diethyl-3-piperazin-1-ylbenzamide
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors

  摘要：

  The co-crystal structure of the human acetyl-coenzyme A 2 (ACC2) carboxyl transferase domain and the reported compound CP-640186 (1b) suggested that two carbonyl groups are essential for potent ACC2 inhibition. By focusing on enhancing the interactions between the two carbonyl groups and the amino acid residues Gly(2162) and Glu(2230), we used ligand-and structure-based drug design to discover spirolactones bearing a 2-ureidobenzothiophene moiety (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.117
• 作为产物：
  描述：

  benzyl 4-[3-(diethylcarbamoyl)-4-nitrophenyl]piperazine-1-carboxylate 在 硫酸 、 溶剂黄146 、 锌 、 sodium nitrite 作用下， 以 乙醇 、 水 为溶剂， 反应 5.5h， 生成 benzyl 4-[3-(ethylcarbamoyl)phenyl]piperazine-1-carboxylate
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors

  摘要：

  The co-crystal structure of the human acetyl-coenzyme A 2 (ACC2) carboxyl transferase domain and the reported compound CP-640186 (1b) suggested that two carbonyl groups are essential for potent ACC2 inhibition. By focusing on enhancing the interactions between the two carbonyl groups and the amino acid residues Gly(2162) and Glu(2230), we used ligand-and structure-based drug design to discover spirolactones bearing a 2-ureidobenzothiophene moiety (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.117