4-BOC-1-[1-(4-氟苄基)-1H-苯并咪唑]-哌啶 | 885270-85-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 4-BOC-1-[1-(4-氟苄基)-1H-苯并咪唑]-哌啶
• 英文名称: 4-Boc-amino-1-[1-(4-fluoro-benzyl)-1H-benzoimidazol-2-YL]-piperidine
• 英文别名: tert-butyl N-[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]carbamate
• CAS: 885270-85-9
• 化学式: C₂₄H₂₉FN₄O₂
• 分子量: 424.518
• InChiKey: ROUKPSOLMLXRRE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  59.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 海关编码：
  2933990090

反应信息

• 作为反应物：
  描述：

  4-BOC-1-[1-(4-氟苄基)-1H-苯并咪唑]-哌啶 、 碘甲烷 在 sodium hydride 作用下， 生成 tert-butyl (1-(1-(4-fluorobenzyl)-1H-benzo[d]imidazol-2-yl)piperidin-4-yl)(methyl)carbamate
  参考文献：
  名称：

  Brain-penetrating 2-aminobenzimidazole H1-antihistamines for the treatment of insomnia

  摘要：

  The benzimidazole core of the selective non-brain-penetrating H-1-antihistamine mizolastine was used to identify a series of brain-penetrating H-1-antihistamines for the potential treatment of insomnia. Using cassette PK studies, brain-penetrating H-1-antihistamines were identified and in vivo efficacy was demonstrated in a rat EEG/EMG model. Further optimization focused on strategies to attenuate an identified hERG liability, leading to the discovery of 4i with a promising in vitro pro. le. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.086
• 作为产物：
  描述：

  4-叔丁氧羰基氨基哌啶 、 1-(4-氟苄基)-2-氯苯并咪唑 在 N,N-二异丙基乙胺 作用下， 生成 4-BOC-1-[1-(4-氟苄基)-1H-苯并咪唑]-哌啶
  参考文献：
  名称：

  Brain-penetrating 2-aminobenzimidazole H1-antihistamines for the treatment of insomnia

  摘要：

  The benzimidazole core of the selective non-brain-penetrating H-1-antihistamine mizolastine was used to identify a series of brain-penetrating H-1-antihistamines for the potential treatment of insomnia. Using cassette PK studies, brain-penetrating H-1-antihistamines were identified and in vivo efficacy was demonstrated in a rat EEG/EMG model. Further optimization focused on strategies to attenuate an identified hERG liability, leading to the discovery of 4i with a promising in vitro pro. le. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.05.086