1-[3-Fluoro-4-[4-[2-(3-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone | 1079817-08-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-[3-Fluoro-4-[4-[2-(3-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]ethanone
• CAS: 1079817-08-5
• 化学式: C₂₆H₂₄F₂N₂O₄S
• 分子量: 498.55
• InChiKey: BJTJSPZJZKJEOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  83.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-(3-氟-4-哌嗪-1-基-苯基)-乙酮 、 3'-fluoro-4-(methylsulfonyl)-[1,1'-biphenyl]-2-carboxylic acid 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-[3-Fluoro-4-[4-[2-(3-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]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

文献信息

• Discovery of benzoylpiperazines as a novel class of potent and selective GlyT1 inhibitors
  作者：Emmanuel Pinard、Daniela Alberati、Edilio Borroni、Holger Fischer、Dominik Hainzl、Synèse Jolidon、Jean-Luc Moreau、Robert Narquizian、Matthias Nettekoven、Roger D. Norcross、Henri Stalder、Andrew W. Thomas

  DOI：10.1016/j.bmcl.2008.07.086

  日期：2008.9

  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.