1-[4-[4-[2-(吗啉-4-基)-5-硝基苯甲酰基]哌嗪-1-基]-3-氟苯基]乙酮 | 310415-30-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 1-[4-[4-[2-(吗啉-4-基)-5-硝基苯甲酰基]哌嗪-1-基]-3-氟苯基]乙酮
• 英文名称: 1-{4-[4-(2-morpholin-4-yl-5-nitro-benzoyl)-piperazin-1-yl]-3-fluoro-phenyl}-ethanone
• 英文别名: Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-；1-[3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]phenyl]ethanone
• CAS: 310415-30-6
• 化学式: C₂₃H₂₅FN₄O₅
• 分子量: 456.474
• InChiKey: NEFFMZJKQNSKMQ-UHFFFAOYSA-N

物化性质

• 沸点：
  696.9±55.0 °C(Predicted)
• 密度：
  1.339

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  98.9
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  1-[4-[4-[2-(吗啉-4-基)-5-硝基苯甲酰基]哌嗪-1-基]-3-氟苯基]乙酮 在 palladium on activated charcoal 、 氢气 作用下， 以 甲醇 为溶剂， 20.0 ℃ 、101.33 kPa 条件下， 以80%的产率得到1-(4-(4-(5-Amino-2-morpholinobenzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
  参考文献：
  名称：

  Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors

  摘要：

  Screening of the Roche compound library led to the identification of the benzoylpiperazine 7 as a structurally novel GlyT1 inhibitor. The SAR which was developed in this series resulted in the discovery of highly potent compounds displaying excellent selectivity against the GlyT2 isoform, drug-like properties, and in vivo efficacy after oral administration. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.086
• 作为产物：
  描述：

  2-吗啉-5-硝基苯甲酸 、 1-(3-氟-4-哌嗪-1-基-苯基)-乙酮 在 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-[4-[4-[2-(吗啉-4-基)-5-硝基苯甲酰基]哌嗪-1-基]-3-氟苯基]乙酮
  参考文献：
  名称：

  Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors

  摘要：

  Screening of the Roche compound library led to the identification of the benzoylpiperazine 7 as a structurally novel GlyT1 inhibitor. The SAR which was developed in this series resulted in the discovery of highly potent compounds displaying excellent selectivity against the GlyT2 isoform, drug-like properties, and in vivo efficacy after oral administration. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.07.086

文献信息

• [EN] 1- (2-AMINO-BENZOL) -PIPERAZINE DERIVATIVES AS GLYCINE UPTAKE INHIBITORS FOR THE TREATMENT OF PSYCHOSES<br/>[FR] DERIVES DE 1-(2-AMINO-BENZOL)-PIPERAZINE EN TANT QU'INHIBITEURS DE L'ABSORPTION DU GLYCOCOLLE POUR TRAITER DES PSYCHOSES
  申请人：HOFFMANN LA ROCHE

  公开号：WO2005023260A1

  公开（公告）日：2005-03-17

  A compound of formula (I) wherein the substituents are described in claim 1 for the treatment of psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia and other diseases in which cognitive processes are impaired, such as attention deficit disorders or Alzheimer's disease.

  具有式（I）的化合物，其中取代基如权利要求1中所述，用于治疗精神病、疼痛、记忆和学习中的神经退行性功能障碍、精神分裂症、痴呆症以及认知过程受损的其他疾病，如注意力缺陷障碍或阿尔茨海默病。
• Benzoyl-piperazine derivatives
  申请人：Alberati-Giani Daniela

  公开号：US20050070539A1

  公开（公告）日：2005-03-31

  A compound of formula wherein the substituents are as described in the specification for the treatment of psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia and other diseases in which cognitive processes are impaired, such as attention deficit disorders or Alzheimer's disease.

  一种化合物，其化学式为（在说明书中所述的取代基），用于治疗精神病、疼痛、记忆和学习中的神经退行性功能障碍、精神分裂症、痴呆症以及其他认知过程受损的疾病，例如注意力缺陷障碍或阿尔茨海默病。
• BENZOYL-PIPERAZINE DERIVATIVES
  申请人：Alberati-Giani Daniela

  公开号：US20090192136A1

  公开（公告）日：2009-07-30

  A compound of formula wherein the substituents are as described in the specification for the treatment of psychoses, pain, neurodegenerative disfunction in memory and learning, schizophrenia, dementia and other diseases in which cognitive processes are impaired, such as attention deficit disorders or Alzheimer's disease.

  一种化合物，其化学式为，其中取代基如规范中所述，用于治疗精神病、疼痛、记忆和学习中的神经退行性功能障碍、精神分裂症、痴呆症和其他认知过程受损的疾病，如注意力缺陷障碍或阿尔茨海默病。
• 1-(2-AMINO-BENZOYL)-PIPERAZINE DERIVATIVES AS GLYCINE UPTAKE INHIBITORS FOR THE TREATMENT OF PSYCHOSES
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1663232B1

  公开（公告）日：2007-10-03
• 1-BENZOYL-PIPERAZINE DERIVATIVES AS GLYCINE UPTAKE INHIBITORS FOR THE TREATMENT OF PSYCHOSES
  申请人：F. Hoffmann-La Roche AG

  公开号：EP1703909B1

  公开（公告）日：2009-04-15