4-[3-(4-甲基哌嗪-1-基)苯氧基]苯甲醛 | 919088-08-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-[3-(4-甲基哌嗪-1-基)苯氧基]苯甲醛
• 英文名称: 4-[3-(4-Methyl-piperazin-1-yl)-phenoxy]-benzaldehyde
• 英文别名: 4-[3-(4-Methylpiperazin-1-yl)phenoxy]benzaldehyde；4-[3-(4-methylpiperazin-1-yl)phenoxy]benzaldehyde
• CAS: 919088-08-7
• 化学式: C₁₈H₂₀N₂O₂
• 分子量: 296.369
• InChiKey: NNHYIKOPXPSNGB-UHFFFAOYSA-N

物化性质

• 沸点：
  455.0±45.0 °C(Predicted)
• 密度：
  1.162±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  32.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[3-(4-甲基哌嗪-1-基)苯氧基]苯甲醛 、 4-氯-1,2-苯二胺 在 sodium disulfite 作用下， 以 N,N-二甲基乙酰胺 为溶剂， 生成
  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
• 作为产物：
  描述：

  间羟基苯基哌嗪 在 lithium aluminium tetrahydride 、 caesium carbonate 作用下， 以 四氢呋喃 、 乙醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 36.0h， 生成 4-[3-(4-甲基哌嗪-1-基)苯氧基]苯甲醛
  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.