1-(2-Chlor-phenyl)-piperazinyl-(1)-acetonitril | 91494-87-0

• 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: 1-(2-Chlor-phenyl)-piperazinyl-(1)-acetonitril
• 英文别名: 1-Cyanmethyl-4-(2-chlor-phenyl)-piperazin；[4-(2-chloro-phenyl)-piperazin-1-yl]-acetonitrile；[4-(2-chloro-phenyl)-piperazino]-acetonitrile；[4-(2-Chlor-phenyl)-piperazino]-acetonitril；2-[4-(2-Chlorophenyl)piperazin-1-yl]acetonitrile
• CAS: 91494-87-0
• 化学式: C₁₂H₁₄ClN₃
• mdl: MFCD10695904
• 分子量: 235.716
• InChiKey: XVRGWPIEWMQQMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.416
• 拓扑面积：
  30.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(2-Chlor-phenyl)-piperazinyl-(1)-acetonitril 在 lithium aluminium tetrahydride 作用下， 以 乙醚 、 乙醇 为溶剂， 反应 0.5h， 生成 5-Acetyl-4-{2-[4-(2-chloro-phenyl)-piperazin-1-yl]-ethylamino}-2-methyl-6-phenyl-2H-pyridazin-3-one
  参考文献：
  名称：

  Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists

  摘要：

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.

  DOI：

  10.1021/jm0009336
• 作为产物：
  描述：

  1-(2-氯苯基)哌嗪 、 氯乙腈 在 potassium carbonate 作用下， 以 甲苯 为溶剂， 生成 1-(2-Chlor-phenyl)-piperazinyl-(1)-acetonitril
  参考文献：
  名称：

  Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists

  摘要：

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.

  DOI：

  10.1021/jm0009336

文献信息

• 4-bromo-1-methoxy-N-[2-(4-aryl-1-piperazinyl)ethyl]-2-naphthalenecarboxamides: Selective dopamine D3 receptor partial agonists
  作者：Shelly A. Glase、Hyacinth C. Akunne、Thomas G. Heffner、Stephen J. Johnson、Suzanne R. Kesten、Robert G. MacKenzie、Peter J. Manley、Thomas A. Pugsley、Jon L. Wright、Lawrence D. Wise

  DOI：10.1016/0960-894x(96)00231-4

  日期：1996.6

  A series of 4-bromo-1-methoxy-N-[2-(4-aryl-1-piperazinyl)ethyl]-2-naphthalenecarboxamide dopamine (DA) D-3 receptor agonists has been identified. These compounds were found to be selective for DA D-3 over D-2 receptors and were shown to be partial to full agonists as measured by stimulation of mitogenesis in D-3-transfected CHO p-5 cells. Copyright (C) 1996 Elsevier Science Ltd
• Derivatives of Piperazine. XXVII. A Modified Strecker Synthesis Utilizing 1-Arylpiperazines¹
  作者：C. B. Pollard、L. J. Hughes

  DOI：10.1021/ja01606a013

  日期：1955.1
• Phenylpiperazinylalkylamino Substituted Pyridazinones as Potent α₁ Adrenoceptor Antagonists
  作者：Daniela Barlocco、Giorgio Cignarella、Vittorio Dal Piaz、M. Paola Giovannoni、Pier G. De Benedetti、Francesca Fanelli、Federica Montesano、Elena Poggesi、Amedeo Leonardi

  DOI：10.1021/jm0009336

  日期：2001.7.1

  QSAR models have been used for designing a series of compounds characterized by a N-phenylpiperazinylalkylamino moiety linked to substituted pyridazinones, which have been synthesized. Measurements of the binding affinities of the new compounds toward the alpha (1a)-, alpha (1b)-, and alpha (1d)-AR cloned subtypes as well as the 5-HT1A receptor have been done validating, at least in part, the estimations of the theoretical models. This study provides insight into the structure activity relationships of the alpha (1)-ARs ligands and their alpha (1)-AR/5-HT1A selectivity.