2-{4-[3-(4-Methyl-piperazin-1-yl)-phenoxy]-phenyl}-1H-benzoimidazole | 919088-48-5

• 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: 2-{4-[3-(4-Methyl-piperazin-1-yl)-phenoxy]-phenyl}-1H-benzoimidazole
• 英文别名: 2-{4-[3-(4-Methylpiperazin-1-yl)phenoxy]phenyl}-1H-benzimidazole；2-[4-[3-(4-methylpiperazin-1-yl)phenoxy]phenyl]-1H-benzimidazole
• CAS: 919088-48-5
• 化学式: C₂₄H₂₄N₄O
• 分子量: 384.481
• InChiKey: MGDZDTMYXISCRO-UHFFFAOYSA-N

物化性质

• 沸点：
  592.8±60.0 °C(Predicted)
• 密度：
  1.223±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  44.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  间羟基苯基哌嗪 在 sodium disulfite 、 lithium aluminium tetrahydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙醚 、 N,N-二甲基乙酰胺 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 2-{4-[3-(4-Methyl-piperazin-1-yl)-phenoxy]-phenyl}-1H-benzoimidazole
  参考文献：
  名称：

  Identification of 2-arylbenzimidazoles as potent human histamine H4 receptor ligands

  摘要：

  A series of 2-arylbenzimidazoles was synthesized and found to bind with high affinity to the human histamine H(4) receptor. Structure-activity relationships were investigated through library preparation and evaluation as well as traditional medicinal chemistry approaches, leading to the discovery of compounds with single-digit nanomolar affinity for the H(4) receptor.

  DOI：

  10.1016/j.bmcl.2006.08.117

文献信息

• Identification of 2-arylbenzimidazoles as potent human histamine H4 receptor ligands
  作者：Alice Lee-Dutra、Kristen L. Arienti、Daniel J. Buzard、Michael D. Hack、Haripada Khatuya、Pragnya J. Desai、Steven Nguyen、Robin L. Thurmond、Lars Karlsson、James P. Edwards、J. Guy Breitenbucher

  DOI：10.1016/j.bmcl.2006.08.117

  日期：2006.12

  A series of 2-arylbenzimidazoles was synthesized and found to bind with high affinity to the human histamine H(4) receptor. Structure-activity relationships were investigated through library preparation and evaluation as well as traditional medicinal chemistry approaches, leading to the discovery of compounds with single-digit nanomolar affinity for the H(4) receptor.