4-hydroxy-1-methylpiperidinium perchlorate | 1072161-40-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 4-hydroxy-1-methylpiperidinium perchlorate
• CAS: 1072161-40-0
• 化学式: C₆H₁₃NO*ClHO₄
• 分子量: 215.634
• InChiKey: BHLGYCXPRPQDGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.05
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  112.88
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-hydroxy-1-methylpiperidinium perchlorate 在 重水 作用下， 生成
  参考文献：
  名称：

  Experimental and theoretical studies of 4-hydroxy-1-methylpiperidinium perchlorate

  摘要：

  The structure of 4-hydroxy-1-methylpiperidinium perchlorate has been characterized by X-ray diffraction, FTIR, Raman and NMR spectroscopies, and by DFT calculations. The crystals belong to orthorhombic Pbca group. The piperidine ring has a chair conformation with the hydroxyl and methyl groups in the equatorial positions. The hydroxyl group interacts by bifurcated O-H center dot center dot center dot O hydrogen bonds with the ClO4- anion of 2.905(5) and 3.045(5) angstrom. Two optimized structures of the title compound have been calculated by the B3LYP/6-31G(d,p) approach. In one of them the ClO4- anion is involved in the N+-H center dot center dot center dot O hydrogen bonds of 2.629 angstrom, while in the other the ClO4- anion interacts electrostatically with the N+ atom of the 4-hydroxy-1-methylpiperidinium cation. In aqueous solution two 4-hydroxy-1-methylpiperidinium perchlorates are in the conformational equilibrium. Their conformations are discussed on the basis of the NMR spectra. The solid state FTIR spectrum is consistent with the X-ray data. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.02.018
• 作为产物：
  描述：

  1-甲基-4-哌啶醇 在 高氯酸 作用下， 以 甲醇 、 水 为溶剂， 生成 4-hydroxy-1-methylpiperidinium perchlorate
  参考文献：
  名称：

  Experimental and theoretical studies of 4-hydroxy-1-methylpiperidinium perchlorate

  摘要：

  The structure of 4-hydroxy-1-methylpiperidinium perchlorate has been characterized by X-ray diffraction, FTIR, Raman and NMR spectroscopies, and by DFT calculations. The crystals belong to orthorhombic Pbca group. The piperidine ring has a chair conformation with the hydroxyl and methyl groups in the equatorial positions. The hydroxyl group interacts by bifurcated O-H center dot center dot center dot O hydrogen bonds with the ClO4- anion of 2.905(5) and 3.045(5) angstrom. Two optimized structures of the title compound have been calculated by the B3LYP/6-31G(d,p) approach. In one of them the ClO4- anion is involved in the N+-H center dot center dot center dot O hydrogen bonds of 2.629 angstrom, while in the other the ClO4- anion interacts electrostatically with the N+ atom of the 4-hydroxy-1-methylpiperidinium cation. In aqueous solution two 4-hydroxy-1-methylpiperidinium perchlorates are in the conformational equilibrium. Their conformations are discussed on the basis of the NMR spectra. The solid state FTIR spectrum is consistent with the X-ray data. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.02.018