1-(p-fluorophenylmethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole

• 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-(p-fluorophenylmethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole
• 英文别名: 1-[(4-fluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)benzimidazole
• 化学式: C₁₉H₂₁FN₄
• 分子量: 324.401
• InChiKey: MLGZHILPLFMPNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  24.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  N-甲基哌嗪 、 1-(4-氟苄基)-2-氯苯并咪唑 反应 8.0h， 生成 1-(p-fluorophenylmethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole
  参考文献：
  名称：

  摘要：

  The crystal and molecular structure of the title compound has been determined by X-ray analysis. The 1-(p-fluorophenylmethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole ion cocrystallizes with fumaric acid, (C19H22N4F+. C4H3O4-), in space group P-1 with cell dimensions a = 9.938(1), b = 10.131(1), c = 12.712(1) Angstrom, alpha = 86.57(1), beta = 69.41(2), and gamma = 67.22(2)degrees. The piperazine N4 atom is protonated and contacts the deprotonated O atom of the fumarate anion through a hydrogen bond. The benzimidazole ring is nearly planar and makes a dihedral angle of 111.25(12)degrees with the fluorophenyl ring. The piperazine ring adopts a chair conformation.

  DOI：

  10.1023/a:1021720706126

文献信息

• ——
  作者：Süheyla Özbey、Engin Kendi、Hakan Göker、Meral Tunçbilek

  DOI：10.1023/a:1021720706126

  日期：——

  The crystal and molecular structure of the title compound has been determined by X-ray analysis. The 1-(p-fluorophenylmethyl)-2-(4-methyl-1-piperazinyl)-1H-benzimidazole ion cocrystallizes with fumaric acid, (C19H22N4F+. C4H3O4-), in space group P-1 with cell dimensions a = 9.938(1), b = 10.131(1), c = 12.712(1) Angstrom, alpha = 86.57(1), beta = 69.41(2), and gamma = 67.22(2)degrees. The piperazine N4 atom is protonated and contacts the deprotonated O atom of the fumarate anion through a hydrogen bond. The benzimidazole ring is nearly planar and makes a dihedral angle of 111.25(12)degrees with the fluorophenyl ring. The piperazine ring adopts a chair conformation.