4-(Dimethylamino)-1-((piperidine-1-carbonyl)oxy)pyridin-1-ium tetraphenylborate | 308089-06-7

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4-(Dimethylamino)-1-((piperidine-1-carbonyl)oxy)pyridin-1-ium tetraphenylborate
• 英文别名: [4-(dimethylamino)pyridin-1-ium-1-yl] piperidine-1-carboxylate;tetraphenylboranuide
• CAS: 308089-06-7
• 化学式: C₁₃H₂₀N₃O₂*C₂₄H₂₀B
• 分子量: 569.554
• InChiKey: NRBMMJJDWVOYHB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.14
• 重原子数：
  43
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  36.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(Dimethylamino)-1-((piperidine-1-carbonyl)oxy)pyridin-1-ium tetraphenylborate 、 以 乙腈 为溶剂， 生成 、 4-(二甲胺基丙基)吡啶
  参考文献：
  名称：

  Identical acyl transfer reactions between pyridine N-oxides and their N-acylonium salts

  摘要：

  28 identical acyl exchange reactions R-CO-Nu(+), X- + Nu between pyridine N-oxides in acetonitrile were studied. Here, X- = BP and R = methyl, N,N-dimethylamino, N,N-diethylamino, 4-morpholino, 1-piperidino, N-methyl, N-phenylamino, or N,N-diphenylamino group. The IR and NMR spectroscopic characteristics of acyloxypyridinium salts were determined, and the quantum-chemical parameters of all reagents calculated. The results were subjected to correlation analysis. It was found that the rate of identical acyl transfer reactions was controlled by the interaction of frontier orbitals in the transition state.

  DOI：

  10.1134/s0036024407100111