3-Nitro-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-benzoic acid methyl ester

• 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: 3-Nitro-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-benzoic acid methyl ester
• 英文别名: Methyl 4-{4-[(4-methylphenyl)sulfonyl]piperazino}-3-nitrobenzenecarboxylate；methyl 4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-nitrobenzoate
• 化学式: C₁₉H₂₁N₃O₆S
• 分子量: 419.458
• InChiKey: PGIWMELRJGWFPO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  29
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  121
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  哌嗪 、 甲醇 、 4-氟-3-硝基苯甲酸 、 对甲苯磺酰氯 生成 3-Nitro-4-[4-(toluene-4-sulfonyl)-piperazin-1-yl]-benzoic acid methyl ester
  参考文献：
  名称：

  Soluble polymer-supported synthesis of arylpiperazines

  摘要：

  A method for soluble. inexpensive polymer-supported synthesis of piperazine and piperidine libraries on the basis of nucleophilic aryl substitution (SNAr) and N-acylation is reported. Asymmetric N, N'-disubstituted piperazine and piperidine derivatives, that are potential drug candidates, can be synthesized in quantitative yields and excellent purity after several steps by simple precipitation and washing. This liquid phase method should prove to be a useful tool for constructing combinatorial libraries containing diamine moiety. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(98)02224-2

文献信息

• Soluble polymer-supported synthesis of arylpiperazines
  作者：Pi-Chi Pan、Chung-Ming Sun

  DOI：10.1016/s0040-4039(98)02224-2

  日期：1998.12

  A method for soluble. inexpensive polymer-supported synthesis of piperazine and piperidine libraries on the basis of nucleophilic aryl substitution (SNAr) and N-acylation is reported. Asymmetric N, N'-disubstituted piperazine and piperidine derivatives, that are potential drug candidates, can be synthesized in quantitative yields and excellent purity after several steps by simple precipitation and washing. This liquid phase method should prove to be a useful tool for constructing combinatorial libraries containing diamine moiety. (C) 1998 Elsevier Science Ltd. All rights reserved.