1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-o-tolyl-1H-benzo[d]imidazol-2(3H)-one | 1148017-23-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-o-tolyl-1H-benzo[d]imidazol-2(3H)-one
• 英文别名: Benzimidazolone scaffold, 8b；1-(2-methylphenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]benzimidazol-2-one
• CAS: 1148017-23-5
• 化学式: C₂₆H₂₈N₄O
• 分子量: 412.535
• InChiKey: DOKHWFSPWQFHMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  30
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-o-tolyl-1H-benzo[d]imidazol-2(3H)-one 、 富马酸 以 甲醇 为溶剂， 反应 0.17h， 以99%的产率得到1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-o-tolyl-1H-benzo[d]imidazol-2(3H)-one difumarate
  参考文献：
  名称：

  Benzimidazolone-based serotonin 5-HT1A or 5-HT7R ligands: Synthesis and biological evaluation

  摘要：

  A new group of serotoninergic 5-HT1A or 5-HT7 receptor ligands was identified. These compounds were designed and synthesized on a benzimidazolone scaffold and they enrich the well-known arylpiperazine class of 5-HT ligands. Diverse pharmacomodulations induced a shift in the affinity and selectivity pro. le with final identification of new potent hits. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.008
• 作为产物：
  描述：

  N-苯基哌嗪 、 1-(2-bromoethyl)-3-(o-tolyl)-1,3-dihydro-2H-benzo[d]imidazol-2-one 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 以93%的产率得到1-[2-(4-phenylpiperazin-1-yl)ethyl]-3-o-tolyl-1H-benzo[d]imidazol-2(3H)-one
  参考文献：
  名称：

  Benzimidazolone-based serotonin 5-HT1A or 5-HT7R ligands: Synthesis and biological evaluation

  摘要：

  A new group of serotoninergic 5-HT1A or 5-HT7 receptor ligands was identified. These compounds were designed and synthesized on a benzimidazolone scaffold and they enrich the well-known arylpiperazine class of 5-HT ligands. Diverse pharmacomodulations induced a shift in the affinity and selectivity pro. le with final identification of new potent hits. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.008