4-(4,4-二甲基哌啶-1-基)苯甲酸盐酸盐 | 1069135-18-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: 4-(4,4-二甲基哌啶-1-基)苯甲酸盐酸盐
• 英文名称: 4-(4,4-Dimethylpiperidin-1-yl)benzoic acid hydrochloride
• 英文别名: 4-(4,4-dimethylpiperidin-1-yl)benzoic acid;hydrochloride
• CAS: 1069135-18-7
• 化学式: C₁₄H₁₉NO₂*ClH
• 分子量: 269.771
• InChiKey: JJGMDIWXOKFECQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.43
• 重原子数：
  18
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(4,4-二甲基哌啶-1-基)苯甲酸盐酸盐 在 草酰氯 、 N,N-二甲基硫代甲酰胺 、 硫化氢 作用下， 以 二氯甲烷 为溶剂， 反应 8.0h， 生成 4-(4,4-dimethylpiperidin-1-yl)benzothioic S-acid hydrochloride
  参考文献：
  名称：

  [EN] ACYLSULFONAMIDES AND PROCESSES FOR PRODUCING THE SAME
  [FR] ACYLSULFONAMIDES ET PROCÉDÉS POUR PRODUIRE CEUX-CI

  摘要：

  公开号：

  WO2012021486A3
• 作为产物：
  描述：

  4-(4,4-二甲基哌啶-1-基)苯酸乙酯 在 盐酸 作用下， 以 水 为溶剂， 以73.2%的产率得到4-(4,4-二甲基哌啶-1-基)苯甲酸盐酸盐
  参考文献：
  名称：

  Bcl-X_L-Templated Assembly of Its Own Protein−Protein Interaction Modulator from Fragments Decorated with Thio Acids and Sulfonyl Azides

  摘要：

  Protein-protein interactions have key importance in various biological processes and modulation of particular protein-protein interactions has been shown to have therapeutic effects. However, disrupting or modulating protein-protein interactions with low-molecular-weight compounds is extremely difficult due to the lack of deep binding pockets on protein surfaces. Herein we describe the development of an unprecedented lead synthesis and discovery method that generated only biologically active compounds from a library of reactive fragments. Using the protein Bcl-X-L, a central regulator of programmed cell death, we demonstrated that an amidation reaction between thio acids and sulfonyl azides is applicable for Bcl-X-L-templated assembly of inhibitory compounds. We have demonstrated for the first time that kinetic target guided synthesis can be applied not only on enzymatic targets but also for the discovery of small molecules modulating protein-protein interactions.

  DOI：

  10.1021/ja802683u

文献信息

• Bcl-X_L-Templated Assembly of Its Own Protein−Protein Interaction Modulator from Fragments Decorated with Thio Acids and Sulfonyl Azides
  作者：Xiangdong Hu、Jiazhi Sun、Hong-Gang Wang、Roman Manetsch

  DOI：10.1021/ja802683u

  日期：2008.10.22

  Protein-protein interactions have key importance in various biological processes and modulation of particular protein-protein interactions has been shown to have therapeutic effects. However, disrupting or modulating protein-protein interactions with low-molecular-weight compounds is extremely difficult due to the lack of deep binding pockets on protein surfaces. Herein we describe the development of an unprecedented lead synthesis and discovery method that generated only biologically active compounds from a library of reactive fragments. Using the protein Bcl-X-L, a central regulator of programmed cell death, we demonstrated that an amidation reaction between thio acids and sulfonyl azides is applicable for Bcl-X-L-templated assembly of inhibitory compounds. We have demonstrated for the first time that kinetic target guided synthesis can be applied not only on enzymatic targets but also for the discovery of small molecules modulating protein-protein interactions.
• [EN] ACYLSULFONAMIDES AND PROCESSES FOR PRODUCING THE SAME<br/>[FR] ACYLSULFONAMIDES ET PROCÉDÉS POUR PRODUIRE CEUX-CI
  申请人：UNIV SOUTH FLORIDA

  公开号：WO2012021486A3

  公开（公告）日：2012-05-31