(2S)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol | 1383940-85-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2S)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
• CAS: 1383940-85-9
• 化学式: C₂₁H₂₄F₄N₂O₂
• 分子量: 412.427
• InChiKey: NAGQILOQBRSHGF-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  35.9
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (S)-2-((4-(三氟甲基)苯氧基)甲基)环氧乙烷 、 1-(2-氟苄基)哌嗪 以 甲醇 为溶剂， 以71%的产率得到(2S)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
  参考文献：
  名称：

  Synthesis and biological evaluation of 1-(2-hydroxy-3-phenyloxypropyl)piperazine derivatives as T-type calcium channel blockers

  摘要：

  To obtain selective and potent inhibitor for T-type calcium channel by ligand based drug design, 2-hydroxy-3-phenoxypropyl piperazine derivatives were synthesized and evaluated for in vitro activities. Compound 6m and 6q showed high selectivity over hERG channel (IC50 ratio of hERG/alpha(1G) 6m = 8.5, 6q = 18.38) and they were subjected to measure pharmacokinetics profiles. Among them compound 6m showed an excellent pharmacokinetic profile in rats. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.12.072

文献信息

• Synthesis and biological evaluation of 1-(2-hydroxy-3-phenyloxypropyl)piperazine derivatives as T-type calcium channel blockers
  作者：Jung-eun Park、Wan Keun Ji、Jae Wan Jang、Ae Nim Pae、Keehyun Choi、Ki Hang Choi、Jahyo Kang、Eun Joo Roh

  DOI：10.1016/j.bmcl.2012.12.072

  日期：2013.3

  To obtain selective and potent inhibitor for T-type calcium channel by ligand based drug design, 2-hydroxy-3-phenoxypropyl piperazine derivatives were synthesized and evaluated for in vitro activities. Compound 6m and 6q showed high selectivity over hERG channel (IC50 ratio of hERG/alpha(1G) 6m = 8.5, 6q = 18.38) and they were subjected to measure pharmacokinetics profiles. Among them compound 6m showed an excellent pharmacokinetic profile in rats. (C) 2013 Elsevier Ltd. All rights reserved.