4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid tert-butyl ester | 232920-57-9

• 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: 4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid tert-butyl ester
• 英文别名: Tert-butyl 4-[phenyl(piperazin-1-yl)methyl]benzoate；tert-butyl 4-[phenyl(piperazin-1-yl)methyl]benzoate
• CAS: 232920-57-9
• 化学式: C₂₂H₂₈N₂O₂
• 分子量: 352.477
• InChiKey: LHBMHPDXJZFBDL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  甲醇 、 3-溴丙烯 、 4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid tert-butyl ester 在 4-二甲氨基吡啶 、 REM resin 、 N,N-二异丙基乙胺 、 三氟乙酸 、 N,N'-二异丙基碳二亚胺 作用下， 生成 4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
  参考文献：
  名称：

  Synthesis of novel analogues of the delta opioid ligand SNC-80 using REM resin

  摘要：

  Focused libraries of delta opioid ligands were synthesised using REM resin methodology. Several high affinity compounds were identified with good selectivity over the mu opioid receptor. Automated REM resin recycling was used to synthesise larger amounts of ligand for in vivo studies. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00173-0
• 作为产物：
  描述：

  4-苯甲酰苯甲酸 在 sodium tetrahydroborate 、 三溴化磷 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 4-(Phenyl-piperazin-1-yl-methyl)-benzoic acid tert-butyl ester
  参考文献：
  名称：

  Synthesis of novel analogues of the delta opioid ligand SNC-80 using REM resin

  摘要：

  Focused libraries of delta opioid ligands were synthesised using REM resin methodology. Several high affinity compounds were identified with good selectivity over the mu opioid receptor. Automated REM resin recycling was used to synthesise larger amounts of ligand for in vivo studies. (C) 1999 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00173-0

文献信息

• Synthesis of novel analogues of the delta opioid ligand SNC-80 using REM resin
  作者：J Cottney、Z Rankovic、J.R Morphy

  DOI：10.1016/s0960-894x(99)00173-0

  日期：1999.5

  Focused libraries of delta opioid ligands were synthesised using REM resin methodology. Several high affinity compounds were identified with good selectivity over the mu opioid receptor. Automated REM resin recycling was used to synthesise larger amounts of ligand for in vivo studies. (C) 1999 Elsevier Science Ltd. All rights reserved.