1-Benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]benzimidazole | 1350181-80-4

• 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-Benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]benzimidazole
• CAS: 1350181-80-4
• 化学式: C₂₅H₂₃ClF₃N₅
• 分子量: 485.939
• InChiKey: CMONBQNOTZZEIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  34
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  37.2
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-[[4-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1H-benzimidazole 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydride 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 0.34h， 生成 1-Benzyl-2-[[4-[6-chloro-3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]benzimidazole
  参考文献：
  名称：

  The identification of structurally novel, selective, orally bioavailable positive modulators of mGluR2

  摘要：

  The optimisation of an HTS hit series (1) leading to the identification of structurally novel, selective, orally bioavailable mGluR2 positive modulators GSK1331258 and GSK1331268 is described. Structure-activity relationships, attenuation of dopaminergic activity, and potentiation of mGluR2 responses in rat hippocampal MPP-DG synapses are also reported. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.032

文献信息

• The identification of structurally novel, selective, orally bioavailable positive modulators of mGluR2
  作者：Pier L. D’Alessandro、Corrado Corti、Adelheid Roth、Annarosa Ugolini、Anna Sava、Dino Montanari、Federica Bianchi、Stephen L. Garland、Ben Powney、Emma L. Koppe、Magalie Rocheville、Greg Osborne、Paloma Perez、Jesús de la Fuente、Maite De Los Frailes、Paul W. Smith、Clive Branch、David Nash、Stephen P. Watson

  DOI：10.1016/j.bmcl.2009.11.032

  日期：2010.1

  The optimisation of an HTS hit series (1) leading to the identification of structurally novel, selective, orally bioavailable mGluR2 positive modulators GSK1331258 and GSK1331268 is described. Structure-activity relationships, attenuation of dopaminergic activity, and potentiation of mGluR2 responses in rat hippocampal MPP-DG synapses are also reported. (C) 2009 Elsevier Ltd. All rights reserved.