1-phenyl-5-(piperidinomethyl)-1H-tetrazole | 116496-58-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-phenyl-5-(piperidinomethyl)-1H-tetrazole
• 英文别名: 1-(1-phenyl-1H-tetrazol-5-ylmethyl)-piperidine；1-(1-Phenyl-1H-tetrazol-5-ylmethyl)-piperidin；1-Phenyl-5-(piperidin-1-ylmethyl)tetrazole；1-[(1-phenyltetrazol-5-yl)methyl]piperidine
• CAS: 116496-58-3
• 化学式: C₁₃H₁₇N₅
• 分子量: 243.311
• InChiKey: GMHUYJIGGPXBMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.461
• 拓扑面积：
  46.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  哌啶 、 1-苯基-1H-四唑 、 聚合甲醛 以 三氟乙酸 为溶剂， 反应 5.0h， 以64%的产率得到1-phenyl-5-(piperidinomethyl)-1H-tetrazole
  参考文献：
  名称：

  1-Phenyl-5-(piperidinomethyl)-1H-tetrazole

  摘要：

  In the molecule of the title 1,5-disubstituted tetrazole, C13H17N5, the tetrazole and benzene rings are not coplanar, having a dihedral angle of 42.96 (5)degrees between them. The piperidine fragment adopts a chair conformation, and there is a non-classical intramolecular contact between the benzene H atom and the piperidine N atom. Intermolecular C-H...pi interactions involving the piperidine C-H groups and the benzene rings are responsible for the formation of two-dimensional networks, extending parallel to the ab plane. These networks are linked together into a three-dimensional polymeric structure via pi-pi stacking interactions between the tetrazole rings of two adjacent molecules.

  DOI：

  10.1107/s0108270104005554