1-(2-Chloro-ethyl)-4-(5-chloro-2-methoxy-phenyl)-piperazine

• 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: 1-(2-Chloro-ethyl)-4-(5-chloro-2-methoxy-phenyl)-piperazine
• 英文别名: 1-(2-chloroethyl)-4-(5-chloro-2-methoxyphenyl)piperazine
• 化学式: C₁₃H₁₈Cl₂N₂O
• 分子量: 289.205
• InChiKey: FYKCJGPIAOUNLU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  18
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  15.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-Chloro-ethyl)-4-(5-chloro-2-methoxy-phenyl)-piperazine 、 5-acetyl-4-aminopyridazinone 在 potassium carbonate 作用下， 以 丙酮 为溶剂， 以70%的产率得到5-Acetyl-4-amino-2-{2-[4-(5-chloro-2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-phenyl-2H-pyridazin-3-one
  参考文献：
  名称：

  Isoxazolo-[3,4- d ]-pyridazin-7-(6 H )-ones and their Corresponding 4,5-Disubstituted-3-(2 H )-pyridazinone Analogues as New Substrates for α 1 -Adrenoceptor Selective Antagonists: Synthesis, Modeling, and Binding Studies

  摘要：

  A series of phenylpiperazinylalkyl moieties were attached to monocyclic or bicyclic substituted pyridazinones and the new compounds tested for their affinity towards alpha(1)-adrenoceptor and its alpha(1a), alpha(1b) and alpha(1d) subtypes, as well as serotonin S-HT1A receptor. Several analogues (5, 6, 9, and 10) showed remarkable potency and selectivity towards alpha(1a), and alpha(1d) with respect to alpha(1b) subtype. None of the test compounds exhibited significant affinity for 5-HT1A receptor. Finally, on the basis of the alpha(1)-AR subtypes 3D models recently proposed, we have elaborated theoretical interaction models for the new compounds. The theoretical study allowed us to predict the affinity of the new compounds as well as to infer the structural/dynamics determinants of their interaction with the three alpha(1)-AR subtypes. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(98)00056-x