piperazine β-cyclodextrin complex | 112798-32-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: piperazine β-cyclodextrin complex
• CAS: 112798-32-0
• 化学式: C₄H₁₀N₂*C₄₂H₇₀O₃₅
• 分子量: 1221.13
• InChiKey: YFAULWGUZKVSCC-ZQOBQRRWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -16.05
• 重原子数：
  83.0
• 可旋转键数：
  7.0
• 环数：
  22.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  578.11
• 氢给体数：
  23.0
• 氢受体数：
  37.0

反应信息

• 作为产物：
  描述：

  哌嗪 、 β-环糊精 以 水 为溶剂， 反应 48.0h， 以65%的产率得到piperazine β-cyclodextrin complex
  参考文献：
  名称：

  Molecular Binding and Assembly Behavior of β-Cyclodextrin with Piperazine and 1,4-Dioxane in Aqueous Solution and Solid State

  摘要：

  The molecular binding behaviors of mono-[6-deoxy-6-(1-piperazinyl)]-beta-cyclodextrin (1), piperazine/beta-cyclodextrin complex (2), and dioxane/beta-cyclodextrin complex (3) were systematically investigated by NMR spectroscopy, mass spectrometry, dynamic light scattering, viscosity measurements, microcalorimetry, crystallography, and electron microscopic observations, displaying that the self-aggregation of piperazine-modified cyclodextrin 1 in both aqueous solution and the solid state produced a head-to-tail polymeric helical structure. In contrast, the cyclodextrin units in piperazine/beta-cyclodextrin complex 2 were located in a staggered pattern, which was strikingly distinctive from the reported results by slow solvent evaporation method. Despite the fact that piperazinyl moiety was introduced by covalent and noncovalent chemical bonds in compound 1 and complex 2, respectively, these two superstructures have the same crystal systems and space groups, which was clearly distinguished from the crystal structure of complex 3 and native beta-cyclodextrin. These results indicated that the hydrogen bonding interconnection was a crucial and basic factor to govern the unique aggregation structures of supramolecular assemblies.

  DOI：

  10.1021/cg201446x