4-(2-(piperidin-1-yl)acetamido)benzoic acid | 462067-20-5

• 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-(2-(piperidin-1-yl)acetamido)benzoic acid
• 英文别名: 4-[(2-Piperidin-1-ium-1-ylacetyl)amino]benzoate
• CAS: 462067-20-5
• 化学式: C₁₄H₁₈N₂O₃
• mdl: MFCD02596534
• 分子量: 262.309
• InChiKey: FZLAEBFVSRDKHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  69.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(2-(piperidin-1-yl)acetamido)benzoic acid 、 甲氧苯胺 在 4-二甲氨基吡啶 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 30.0h， 以91%的产率得到N-(4-methoxyphenyl)-4-(2-(piperidin-1-yl)acetamido)benzamide
  参考文献：
  名称：

  Synthesis of benzoic acids and polybenzamides containing tertiary alkylamino functionality

  摘要：

  The high-yielding and easily scalable synthesis of a number of benzoic acids bearing a tertiary alkylamino functionality has been achieved. The flexible synthesis began from readily available aminobenzoic acids or terephthaloyl chloride and requires almost no chromatography. Coupling of the synthesised amino acids to a range of substituted anilines was achieved when utilizing a specific combination of DIC, HOBt and DMAP. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.12.030
• 作为产物：
  描述：

  N-BOC-4-氨基苯甲酸 在 palladium 10% on activated carbon 、 氢气 、 caesium carbonate 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 反应 6.0h， 生成 4-(2-(piperidin-1-yl)acetamido)benzoic acid
  参考文献：
  名称：

  Synthesis of benzoic acids and polybenzamides containing tertiary alkylamino functionality

  摘要：

  The high-yielding and easily scalable synthesis of a number of benzoic acids bearing a tertiary alkylamino functionality has been achieved. The flexible synthesis began from readily available aminobenzoic acids or terephthaloyl chloride and requires almost no chromatography. Coupling of the synthesised amino acids to a range of substituted anilines was achieved when utilizing a specific combination of DIC, HOBt and DMAP. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2011.12.030

文献信息

• Drug evolution: drug design at hot spots
  申请人：Konishi Yasuo

  公开号：US20060110743A1

  公开（公告）日：2006-05-25

  A new method of designing and generating compounds having an increased probability of being drugs, drug candidates, or biologically active compounds, in particular having a therapeutic utility, is disclosed. The method consists of identifying a group of bioactive compounds, preferably of diverse therapeutic uses or biological activities and built on a common building block. In this group of compounds, side chains modifying the building block are identified and used to generate a second set of compounds according to the proposed methods of hybridization”, “single substitution” or “incorporation of frequently used side chains”. If the compounds in the second set built on the same building block contain an unusually large number of drugs, preferably with diverse therapeutic uses or biological activities, they constitute a “hot spot”. A focused combinatorial library of the “hot spot” is then generated, preferably by methods of combinatorial chemistry, and compounds of this library are screened for a variety of therapeutic uses or biological activities. The method generates drugs, drug candidates, or biologically active compounds with a high probability, without requiring any prior knowledge of biological targets.

  本文揭示了一种设计和生成化合物的新方法，这些化合物具有成为药物、药物候选物或生物活性化合物的概率增加，特别是具有治疗效用。该方法包括识别一组生物活性化合物，最好是具有不同治疗用途或生物活性，并建立在共同的基础上。在这组化合物中，识别修改基础结构的侧链，并使用“杂交”、“单一替换”或“纳入常用侧链”的建议方法生成第二组化合物。如果第二组化合物建立在相同的基础结构上，包含异常数量的药物，最好是具有不同治疗用途或生物活性，它们构成一个“热点”。然后通过组合化学的方法生成一个专注的组合式库，其中包括“热点”的化合物，并对该库中的化合物进行各种治疗用途或生物活性的筛选。该方法生成的药物、药物候选物或生物活性化合物具有高概率，无需任何先前的生物靶标知识。
• Salts of sulfodehydroabietic acid and treatment of gastro-intestinal diseases
  申请人：Tanabe Seiyaku Co., Ltd.

  公开号：EP0078152A1

  公开（公告）日：1983-05-04

  A pharmaceutically acceptable salt of sulfodehydroabietic acid of the formula: for use in the therapeutic treatment or prophylaxis of a gastro-intestinal disease and a salt of sulfodehydro-abietic acid of the formula: with lithium, potassium, magnesium, calcium, aluminium, aluminium hydroxide, an alkyl(C1-5)amine, di-alkyl(C1-5) amine, tri-alkyl(C1-5)amine, cycloalkyl(C3-6)amine, di-alkyl (C1-5)amino-alkyl(C1-5)amine, alkoxy(C1-5)-alkyl(C1-5)amine, hydroxy-alkyl(C1-5)amine, alkylene (C2-6)diamine, aralkyl (C7-8amine, alkyl(C1-6) N-piperidinoacetyl-p-aminobenzoate, alkyl(C1-5) N-prolyl-p-aminobenzoate, alkyl(C1-5) N-pipecolyl-p-amino-benzoate, morpholine, piperazine, 3-(3,4-dihydroxyphenyl)-8,8-dimethyl-1,8-diazoniaspiro[4.5]decane, 1-(2-dimethyl-aminoethyl)-4-phenyl-2-pyrrolidone, homocysteine thiolactone, an a-amino acid of the formula: wherein R' is amino, guanidino, carbamoyl, dimethylthionia, 4-imidazolyl, mercapto or methylthio, R2 is hydroxy, alkoxy(C1-5), amino, alkyl(C1-8)amino, di-alkyl(C1-5)amino, cycloalkyl-(C3-6)amino or p-alkoxy(C1-5) anilino, and A is straight alkylene (C2-5), an ω-amino acid of the formula: wherein R3 is hydroxy or alkoxy(C1-5) and B is straight alkylene(C1-5) (the alkylene being optionally substituted with phenyl), or carnosine.

  一种式硫代脱氢松香酸的药学上可接受的盐： 用于胃肠道疾病的治疗或预防的硫代脱氢松香酸和式..： 锂、钾、镁、钙、铝、氢氧化铝、烷基(C1-5)胺、二烷基(C1-5)胺、三烷基(C1-5)胺、环烷基(C3-6)胺、二烷基(C1-5)胺-烷基(C1-5)胺、烷氧基(C1-5)-烷基(C1-5)胺、羟基烷基(C1-5)胺、烷基（C2-6）二胺、芳基（C7-8）胺、N-哌啶乙酰基对氨基苯甲酸烷基（C1-6）、N-脯氨酰基对氨基苯甲酸烷基（C1-5）、N-哌啶基对氨基苯甲酸烷基（C1-5）、N-哌啶基对氨基苯甲酸烷基（C1-5）、吗啉、哌嗪、3-（3,4-二羟基苯基）-8,8-二甲基-1,8-二氮杂螺[4.5]癸烷、1-(2-二甲基-氨基乙基)-4-苯基-2-吡咯烷酮、同型半胱氨酸硫内酯、式中的 a-氨基酸： 其中 R'是氨基、胍基、氨基甲酰基、二甲硫氨基、4-咪唑基、巯基或甲硫基，R2 是羟基、烷氧基（C1-5）、氨基、烷基（C1-8）氨基、二烷基（C1-5）氨基、环烷基-（C3-6）氨基或对烷氧基（C1-5）苯胺基，A 是直亚烷基（C2-5），式中ω-氨基酸： 其中 R3 是羟基或烷氧基（C1-5），B 是直亚烷基（C1-5）（亚烷基可选择被苯基取代），或肌肽。
• [EN] DRUG EVOLUTION: DRUG DESIGN AT HOT SPOTS<br/>[FR] EVOLUTION DES MEDICAMENTS : CONCEPTION RATIONNELLE DES MEDICAMENTS AUX = POINTS CHAUDS >/=
  申请人：CA NAT RESEARCH COUNCIL

  公开号：WO2002095393A2

  公开（公告）日：2002-11-28

  A new method of designing and generating compounds having an increased probability of being drugs, drug candidates, or biologically active compounds, in particular having a therapeutic utility, is disclosed. The method consists of identifying a group of bioactive compounds, preferably of diverse therapeutic uses or biological activities and built on a common building block. In this group of compounds, side chains modifying the building block are identified and used to generate a second set of compounds according to the proposed methods of 'hybridization', 'single substitution' or 'incorporation of frequently used side chains'. If the compounds in the second set built on the same building block contain an unusually large number of drugs, preferably with diverse therapeutic uses or biological activities, they constitute a 'hot spot'. A focused combinatorial library of the 'hot spot' is then generated, preferably by methods of combinatorial chemistry, and compounds of this library are screened for a variety of therapeutic uses or biological activities. The method generates drugs, drug candidates, or biologically active compounds with a high probability, without requiring any prior knowledge of biological targets.
• Synthesis of benzoic acids and polybenzamides containing tertiary alkylamino functionality
  作者：Gul Shahzada Khan、Benjamin D. Dickson、David Barker

  DOI：10.1016/j.tet.2011.12.030

  日期：2012.2

  The high-yielding and easily scalable synthesis of a number of benzoic acids bearing a tertiary alkylamino functionality has been achieved. The flexible synthesis began from readily available aminobenzoic acids or terephthaloyl chloride and requires almost no chromatography. Coupling of the synthesised amino acids to a range of substituted anilines was achieved when utilizing a specific combination of DIC, HOBt and DMAP. (C) 2011 Elsevier Ltd. All rights reserved.