[4-[2-[2-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate | 198335-01-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [4-[2-[2-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate
• CAS: 198335-01-2
• 化学式: C₃₂H₄₄N₂O₆
• 分子量: 552.711
• InChiKey: ZDBALBNIICIUEQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  40.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  99.54
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  [4-[2-[2-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate 在 sodium hydroxide 、 oxonium 、 对甲苯磺酸 、 lead dioxide 作用下， 以 甲醇 、 二氯甲烷 、 苯 为溶剂， 反应 22.0h， 生成 2,2,6,6-tetramethyl-4-[2-[2-[2-(2,2,6,6-tetramethyl-1-oxido-3H-pyridin-4-yl)ethynyl]phenyl]ethynyl]-3H-pyridin-1-ium 1-oxide
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2
• 作为产物：
  描述：

  1-羟基-2,2,6,6-四甲基哌啶-4-酮 在 吡啶 、 4-二甲氨基吡啶 、 乙基溴化镁 作用下， 以 四氢呋喃 为溶剂， 反应 22.5h， 生成 [4-[2-[2-[2-(1-acetyloxy-4-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)ethynyl]phenyl]ethynyl]-4-hydroxy-2,2,6,6-tetramethylpiperidin-1-yl] acetate
  参考文献：
  名称：

  Synthesis of terminal-biradical compounds consisting of two N-oxyl groups connected with conjugated π-systems

  摘要：

  Terminal-biradical compounds 1 having two N-oxyl groups connected with conjugated pi-systems were synthesized by (1) addition of magnesium acetylide to 4-oxo-TEMPO, followed by dehydration, or (2) cross-coupling between acetylene and vinyl triflate derived from 4-oxo-TEMPO. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)01732-2