4-[2-(4-chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid ethyl ester | 486439-07-0

• 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: 4-[2-(4-chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid ethyl ester
• 英文别名: Ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-piperazinecarboxylate；ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
• CAS: 486439-07-0
• 化学式: C₁₅H₂₁ClN₂O₃
• 分子量: 312.796
• InChiKey: XREAITMTGMOJLC-UHFFFAOYSA-N

物化性质

• 沸点：
  448.6±45.0 °C(Predicted)
• 密度：
  1.245±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  21
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  53
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[2-(4-chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid ethyl ester 在 氢氧化钾 、 氯化亚砜 作用下， 以 乙醇 、 二氯甲烷 、 苯 为溶剂， 生成 1-[1-(4-Chlorophenyl)-2-piperazin-1-ylethyl]-4-methylpiperazine
  参考文献：
  名称：

  Structure−Activity Relationship of (1-Aryl-2-piperazinylethyl)piperazines:  Antagonists for the AGRP/Melanocortin Receptor Binding

  摘要：

  Agouti-related protein (AGRP) is an endogenous antagonist of the melanocortin action.(1) In the hypothalamus, melanocortin peptide agonists act as satiety-inducing factors that mediate their action through the melanocortin-4 receptor (MC4R) whereas AGRP is an opposing orexigenic agent. Novel inhibitors of the AGRP/MC4 binding based on (piperazinylethyl)piperazines were prepared, and their structure-activity relationship was established.

  DOI：

  10.1021/jm0255522
• 作为产物：
  描述：

  N-哌嗪甲酸乙酯 在 sodium tetrahydroborate 、 TEA 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 4-[2-(4-chloro-phenyl)-2-hydroxy-ethyl]-piperazine-1-carboxylic acid ethyl ester
  参考文献：
  名称：

  Structure−Activity Relationship of (1-Aryl-2-piperazinylethyl)piperazines:  Antagonists for the AGRP/Melanocortin Receptor Binding

  摘要：

  Agouti-related protein (AGRP) is an endogenous antagonist of the melanocortin action.(1) In the hypothalamus, melanocortin peptide agonists act as satiety-inducing factors that mediate their action through the melanocortin-4 receptor (MC4R) whereas AGRP is an opposing orexigenic agent. Novel inhibitors of the AGRP/MC4 binding based on (piperazinylethyl)piperazines were prepared, and their structure-activity relationship was established.

  DOI：

  10.1021/jm0255522