1'-(4-fluoro-benzyl)-3-phenyl-octahydro-[3,4']bipyridinyl-2,6-dione | 119391-64-9

• 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: 1'-(4-fluoro-benzyl)-3-phenyl-octahydro-[3,4']bipyridinyl-2,6-dione
• 英文别名: 3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-phenylpiperidine-2,6-dione
• CAS: 119391-64-9
• 化学式: C₂₃H₂₅FN₂O₂
• 分子量: 380.462
• InChiKey: VTMACVBTDNAUST-UHFFFAOYSA-N

物化性质

• 沸点：
  547.8±50.0 °C(Predicted)
• 密度：
  1.220±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  28
• 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：
  49.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-苯基-1'-(苯基甲基)-[3,4'-联哌啶]-2,6-二酮 在 palladium on activated charcoal 盐酸 、 氢气 、 potassium carbonate 作用下， 以 甲醇 、 乙醇 为溶剂， 25.0 ℃ 、413.69 kPa 条件下， 反应 72.0h， 生成 1'-(4-fluoro-benzyl)-3-phenyl-octahydro-[3,4']bipyridinyl-2,6-dione
  参考文献：
  名称：

  Synthesis and biological evaluation of iodine-125- and iodine-123-4-iododexetimide, a potent muscarinic cholinergic receptor antagonist

  摘要：

  A series of halogenated racemic analogues of dexetimide (1) was synthesized and their affinity for the muscarinic cholinergic receptor measured. One analogue, 4-iododexetimide (21), was efficiently labeled with 125I and 123I at high specific activity. In vitro binding studies and in vivo biodistribution studies suggest that 123I-labeled 21 may be useful for imaging muscarinic cholinergic receptors in the living human brain with single photon emission computed tomography.

  DOI：

  10.1021/jm00125a021

文献信息

• Synthesis and structure–activity relationship of benzetimide derivatives as human CXCR3 antagonists
  作者：Jean-Pierre Bongartz、Mieke Buntinx、Erwin Coesemans、Bart Hermans、Guy Van Lommen、Jean Van Wauwe

  DOI：10.1016/j.bmcl.2008.07.115

  日期：2008.11

  The synthesis and evaluation of benzetimide derivatives showing potent CXCR3 antagonism are described. Optimization of the screening hits led to the identification of more potent CXCR3 antagonists devoid of anti-cholinergic activity and identification of the key pharmacophore moieties of the series. (c) 2008 Elsevier Ltd. All rights reserved.