4-[2-(methylsulfonyl)phenyl]piperazine-1-carbaldehyde | 916488-41-0

• 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-(methylsulfonyl)phenyl]piperazine-1-carbaldehyde
• 英文别名: 4-(2-Methylsulfonylphenyl)piperazine-1-carbaldehyde
• CAS: 916488-41-0
• 化学式: C₁₂H₁₆N₂O₃S
• 分子量: 268.337
• InChiKey: ZLSYDPORWASRHS-UHFFFAOYSA-N

物化性质

• 熔点：
  205-207 °C
• 沸点：
  528.7±50.0 °C(Predicted)
• 密度：
  1.334±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  66.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[2-(methylsulfonyl)phenyl]piperazine-1-carbaldehyde 在 盐酸 作用下， 以 甲醇 为溶剂， 反应 1.0h， 以61%的产率得到1-[2-(甲磺酰基)苯基]哌嗪盐酸盐
  参考文献：
  名称：

  Novel potent neuropeptide Y Y5 receptor antagonists: Synthesis and structure–activity relationships of phenylpiperazine derivatives

  摘要：

  A series of phenylpiperazine derivatives were synthesized and evaluated for their neuropeptide Y (NPY) Y5 receptor antagonistic activities. The benzindane portion of 2 was replaced by I-phenylpiperazine, resulting in novel urea derivative X Subsequent optimization of the phenylpiperazine template by substitution of the phenyl moiety resulted in a series of (2-methanesulfonamidephenyl)piperazine derivatives that showed potent binding affinity and antagonistic activity for the Y5 receptor. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.07.023
• 作为产物：
  描述：

  2-氟茴香硫醚 在 sodium tungstate 、 双氧水 、 potassium carbonate 、 溶剂黄146 作用下， 以 水 、 二甲基亚砜 为溶剂， 反应 20.0h， 生成 4-[2-(methylsulfonyl)phenyl]piperazine-1-carbaldehyde
  参考文献：
  名称：

  Novel potent neuropeptide Y Y5 receptor antagonists: Synthesis and structure–activity relationships of phenylpiperazine derivatives

  摘要：

  A series of phenylpiperazine derivatives were synthesized and evaluated for their neuropeptide Y (NPY) Y5 receptor antagonistic activities. The benzindane portion of 2 was replaced by I-phenylpiperazine, resulting in novel urea derivative X Subsequent optimization of the phenylpiperazine template by substitution of the phenyl moiety resulted in a series of (2-methanesulfonamidephenyl)piperazine derivatives that showed potent binding affinity and antagonistic activity for the Y5 receptor. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.07.023