1-(4-Phenyl-piperazinomethyl)-cyclohexanon-(2) | 735-78-4

• 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: 1-(4-Phenyl-piperazinomethyl)-cyclohexanon-(2)
• 英文别名: N-Phenyl-N'-(2-oxo-cyclohexylmethyl)-piperazin；2-(4-phenyl-piperazin-1-ylmethyl)-cyclohexanone；2-(4-Phenyl-1-piperazinylmethyl)cyclohexanone；2-[(4-phenylpiperazin-1-yl)methyl]cyclohexan-1-one
• CAS: 735-78-4
• 化学式: C₁₇H₂₄N₂O
• 分子量: 272.39
• InChiKey: XNMJONWYRULMSK-UHFFFAOYSA-N

物化性质

• 沸点：
  419.6±30.0 °C(Predicted)
• 密度：
  1.092±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  23.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-(4-Phenyl-piperazinomethyl)-cyclohexanon-(2) 在 盐酸羟胺 、 sodium acetate 作用下， 以 甲醇 、 水 为溶剂， 生成 (E)-2-((4-phenylpiperazin-1-yl)methyl)cyclohexan-1-one oxime 、 N-Phenyl-N'-(2-oximino-cyclohexylmethyl)-piperazin
  参考文献：
  名称：

  Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

  摘要：

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.075
• 作为产物：
  描述：

  聚合甲醛 、 N-苯基哌嗪 、 环己酮 在 溶剂黄146 作用下， 反应 10.0h， 生成 1-(4-Phenyl-piperazinomethyl)-cyclohexanon-(2)
  参考文献：
  名称：

  Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

  摘要：

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.075

文献信息

• Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists
  作者：János Galambos、Gábor Wágner、Katalin Nógrádi、Attila Bielik、László Molnár、Amrita Bobok、Attila Horváth、Béla Kiss、Sándor Kolok、József Nagy、Dalma Kurkó、Mónika L. Bakk、Mónika Vastag、Katalin Sághy、István Gyertyán、Krisztina Gál、István Greiner、Zsolt Szombathelyi、György M. Keserű、György Domány

  DOI：10.1016/j.bmcl.2010.06.075

  日期：2010.8

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.