2-(piperidin-3-yl)benzoic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 2-(piperidin-3-yl)benzoic acid
• 英文别名: Benzoic acid, 2-(3-piperidinyl)-；2-piperidin-3-ylbenzoic acid
• 化学式: C₁₂H₁₅NO₂
• 分子量: 205.257
• InChiKey: BAWNTPWIVXZYLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.7
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-(piperidin-3-yl)benzoic acid 在 三乙胺 、 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 3.0h， 生成 tert-butyl 3-(2-carbamoylphenyl)piperidine-1-carboxylate
  参考文献：
  名称：

  [EN] PIPERIDINE AND AZEPINE DERIVATIVES AS PROKINETICIN RECEPTOR MODULATORS
  [FR] DÉRIVÉS PIPÉRIDINE ET AZÉPINE SERVANT DE MODULATEURS DU RÉCEPTEUR DE LA PROKINÉTICINE

  摘要：

  本发明提供了式(I)的化合物及其药用盐（式(I)），其中m、X、R1、R2、R3和R5如规范中所定义，其制备方法，含有它们的药物组合物以及它们在治疗中的用途。

  公开号：

  WO2015019103A1
• 作为产物：
  描述：

  二乙基(3-吡啶基)-硼烷 在 platinum(IV) oxide 、 四(三苯基膦)钯 盐酸 、 四丁基溴化铵 、 氢气 、 铬酸 、 sodium carbonate 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 150.0 ℃ 、303.98 kPa 条件下， 反应 72.2h， 生成 2-(piperidin-3-yl)benzoic acid
  参考文献：
  名称：

  Designing Active Template Molecules by Combining Computational De Novo Design and Human Chemist's Expertise

  摘要：

  We used a new software tool for de novo design, the "Molecule Evoluator", to generate a number of small molecules. Explicit constraints were a relatively low molecular weight and otherwise limited functionality, for example, low numbers of hydrogen bond donors and acceptors, one or two aromatic rings, and a small number of rotatable bonds. In this way, we obtained a collection of scaffold- or templatelike molecules rather than fully "decorated" ones. We asked medicinal chemists to evaluate the suggested molecules for ease of synthesis and overall appeal, allowing them to make structural changes to the molecules for these reasons. On the basis of their recommendations, we synthesized eight molecules with an unprecedented (not patented) yet simple structure, which were subsequently tested in a screen of 83 drug targets, mostly G protein-coupled receptors. Four compounds showed affinity for biogenic amine targets (receptor, ion channel, and transport protein), reflecting the training of the medicinal chemists involved. Apparently the generation of leadlike solutions helped the medicinal chemists to select good starting points for future lead optimization, away from existing compound libraries.

  DOI：

  10.1021/jm061356+

文献信息

• PIPERIDINE AND AZEPINE DERIVATIVES AS PROKINETICIN RECEPTOR MODULATORS
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US20160185752A1

  公开（公告）日：2016-06-30

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof (Formula (I)) in which m, X, R 1 , R 2 , R 3 and R 5 are as defined in the specification, processes for their preparation, pharmaceutical compositions containing them and their use in therapy.

  本发明提供公式(I)的化合物及其药学上可接受的盐（公式(I)），其中m、X、R1、R2、R3和R5如规范中所定义，其制备过程、包含它们的制药组合物以及它们在治疗中的应用。
• Piperidine and azepine derivatives as prokineticin receptor modulators
  申请人：TAKEDA PHARMACEUTICAL COMPANY LIMITED

  公开号：US10160745B2

  公开（公告）日：2018-12-25

  The present invention provides compounds of formula (I) and pharmaceutically acceptable salts thereof (Formula (I)) in which m, X, R1, R2, R3 and R5 are as defined in the specification, processes for their preparation, pharmaceutical compositions N containing them and their use in therapy.

  本发明提供了式 (I) 及其药学上可接受的盐（式 (I)）中的 m、X、R1、R2、R3 和 R5 如说明书中所定义的化合物、它们的制备工艺、含有它们的药物组合物 N 以及它们在治疗中的用途。
• EP3030553A1
  申请人：——

  公开号：EP3030553A1

  公开（公告）日：2016-06-15
• US9790201B2
  申请人：——

  公开号：US9790201B2

  公开（公告）日：2017-10-17
• Designing Active Template Molecules by Combining Computational De Novo Design and Human Chemist's Expertise
  作者：Eric-Wubbo Lameijer、Reynier A. Tromp、Ronald F. Spanjersberg、Johannes Brussee、Adriaan P. IJzerman

  DOI：10.1021/jm061356+

  日期：2007.4.1

  We used a new software tool for de novo design, the "Molecule Evoluator", to generate a number of small molecules. Explicit constraints were a relatively low molecular weight and otherwise limited functionality, for example, low numbers of hydrogen bond donors and acceptors, one or two aromatic rings, and a small number of rotatable bonds. In this way, we obtained a collection of scaffold- or templatelike molecules rather than fully "decorated" ones. We asked medicinal chemists to evaluate the suggested molecules for ease of synthesis and overall appeal, allowing them to make structural changes to the molecules for these reasons. On the basis of their recommendations, we synthesized eight molecules with an unprecedented (not patented) yet simple structure, which were subsequently tested in a screen of 83 drug targets, mostly G protein-coupled receptors. Four compounds showed affinity for biogenic amine targets (receptor, ion channel, and transport protein), reflecting the training of the medicinal chemists involved. Apparently the generation of leadlike solutions helped the medicinal chemists to select good starting points for future lead optimization, away from existing compound libraries.