[2,5-dichloro-3-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione] | 1431139-93-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [2,5-dichloro-3-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione]
• CAS: 1431139-93-3
• 化学式: C₂₅H₂₃Cl₂NO₄
• 分子量: 472.368
• InChiKey: YWNRPFAIDYJLFN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.33
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  66.84
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  四氯苯醌 以 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 36.0h， 生成 [2,5-dichloro-3-(4-(hydroxydiphenylmethyl)piperidin-1-yl)-6-methoxycyclohexa-2,5-diene-1,4-dione]
  参考文献：
  名称：

  Spectral and theoretical studies on the molecular complexes of azacyclonol with new π-acceptors, alkoxysubstituted 1,4-benzoquinones

  摘要：

  The molecular complexes of a series of new electron acceptors, 1,4-benzoquinones possessing variety of alkoxy substituents, with azacyclonol have been investigated using various spectral techniques such as UV-Vis, H-1 NMR, FT-IR, fluorescence and LC-MS. The stoichiometry of the complexes was determined by Job's continuous variation method and was found to be 1:1, in all the cases. The results of equilibrium, and kinetic studies were well supported by ab initio DFT calculations. Correlation of formation constants of the complexes with Taft's polar and steric constants indicated that both these factors play significant role in governing the reactivity. Also, the results indicated that an increase in electron releasing property of the alkoxy group makes these acceptors increasingly weaker while an increase in steric property of the substituent decreased the formation constant. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.09.033