4-(4-tert-butoxycarbonyl-piperazin-1-yl)-3-trifluoromethyl-benzoic acid | 864296-18-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(4-tert-butoxycarbonyl-piperazin-1-yl)-3-trifluoromethyl-benzoic acid
• 英文别名: 4-(4-N-Boc-piperazin-1-yl)-3-trifluoromethyl-benzoic acid；4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)benzoic acid
• CAS: 864296-18-4
• 化学式: C₁₇H₂₁F₃N₂O₄
• 分子量: 374.36
• InChiKey: RMOKOHYSOZTDMU-UHFFFAOYSA-N

物化性质

• 沸点：
  477.8±45.0 °C(Predicted)
• 密度：
  1.308±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  26
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  (1S)-1-(5-chloro-1H-benzimidazol-2-yl)-ethylamine 、 4-(4-tert-butoxycarbonyl-piperazin-1-yl)-3-trifluoromethyl-benzoic acid 在 N-甲基吗啉 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 作用下， 反应 16.0h， 以57%的产率得到4-(4-tert-butoxycarbonyl-piperazin-1-yl)-N-[(1S)-1-(5-chloro-1H-benzimidazol-2-yl)-ethyl]-3-trifluoromethyl-benzamide
  参考文献：
  名称：

  [DE] NEUE CARBONSÄUREAMIDE ALS FAKTOR XA-INHIBITOREN
  [EN] NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS
  [FR] NOUVEAUX CARBOXAMIDES COMME INHIBITEURS DU FACTEUR XA

  摘要：

  The subject of the present invention is new substituted carboxylic acid amides of the general formula (I), in which A, B, and R1 to R5 are as defined in claim 1, their tautomers, their enantiomers, their diastereomers, their mixtures, and their salts, especially their physiologically acceptable salts with inorganic or organic acids or bases, which have valuable properties. The compounds have an antithrombotic effect and are Factor Xa inhibitors.

  公开号：

  WO2005082895A1
• 作为产物：
  描述：

  methyl 4-(4-N-Boc-piperazin-1-yl)-3-trifluoromethyl-benzoate 在 sodium hydroxide 、 水 、 溶剂黄146 作用下， 以 甲醇 、 水 为溶剂， 反应 42.0h， 以96%的产率得到4-(4-tert-butoxycarbonyl-piperazin-1-yl)-3-trifluoromethyl-benzoic acid
  参考文献：
  名称：

  New carboxylic acid amides, the preparation thereof and their use as medicaments

  摘要：

  本发明涉及一般式的新取代羧酸酰胺 其中A、B和R1至R5如权利要求1中定义，其互变异构体、对映体、非对映异构体、它们的混合物及其盐，特别是其与无机或有机酸或碱形成的生理上可接受的盐，具有有价值的性质。

  公开号：

  US20050203078A1

文献信息

• New carboxylic acid amides, the preparation thereof and their use as medicaments
  申请人：Priepke Henning

  公开号：US20050203078A1

  公开（公告）日：2005-09-15

  The present invention relates to new substituted carboxylic acid amides of general formula wherein A, B and R 1 to R 5 are defined as in claim 1, the tautomers, the enantiomers, the diastereomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, which have valuable properties.

  本发明涉及一般式的新取代羧酸酰胺 其中A、B和R1至R5如权利要求1中定义，其互变异构体、对映体、非对映异构体、它们的混合物及其盐，特别是其与无机或有机酸或碱形成的生理上可接受的盐，具有有价值的性质。
• NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS
  申请人：PRIEPKE Henning

  公开号：US20080146539A1

  公开（公告）日：2008-06-19

  The present invention relates to new substituted carboxylic acid amides of general formula wherein A, B and R 1 to R 5 are defined as in claim 1 , the tautomers, the enantiomers, the diastereomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, which have valuable properties.

  本发明涉及一种新的取代羧酸酰胺，其一般式为其中A、B和R1至R5如权利要求1所定义，其互变异构体、对映异构体、顺反异构体、混合物及其与无机或有机酸或碱的生理上可接受的盐，具有有价值的性质。
• Carboxylic acid amides, the preparation thereof and their use as medicaments
  申请人：Boehringer Ingelheim International GmbH

  公开号：US07947700B2

  公开（公告）日：2011-05-24

  The present invention relates to new substituted carboxylic acid amides of general formula wherein A, B and R1 to R5 are defined as in claim 1, the tautomers, the enantiomers, the diastereomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, which have valuable properties.

  本发明涉及一种具有有价值性质的新取代羧酸酰胺，其一般式为其中A、B和R1至R5如权利要求1所定义，其互变异构体、对映异构体、顺反异构体、其混合物及其盐，特别是其与无机或有机酸或碱的生理上可接受的盐。
• CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS
  申请人：PRIEPKE Henning

  公开号：US20130237522A1

  公开（公告）日：2013-09-12

  The present invention relates to new substituted carboxylic acid amides of general formula wherein A, B and R 1 to R 5 are defined as in claim 1 , the tautomers, the enantiomers, the diastereomers, the mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof with inorganic or organic acids or bases, which have valuable properties.

  本发明涉及新的取代羧酸酰胺，其一般式为 A、B 和 R1 到 R5 如权利要求1所定义，其互变异构体、对映异构体、顺反异构体、混合物及其与无机或有机酸或碱的生理上可接受的盐，具有有价值的性质。
• BENZAMIDE DERIVATIVE
  申请人：Chugai Seiyaku Kabushiki Kaisha

  公开号：EP2842939B1

  公开（公告）日：2018-05-30