5-(4-benzylpiperazin-1-yl)-6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazole | 1038990-40-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 5-(4-benzylpiperazin-1-yl)-6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazole
• CAS: 1038990-40-7
• 化学式: C₂₅H₂₄F₂N₄S
• 分子量: 450.555
• InChiKey: IIXOKRLJQOTZKF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  60.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5-(4-benzylpiperazin-1-yl)-6-fluoro-1,3-dihydro-2H-benzo[d]imidazole-2-thione 、 alkaline earth salt of/the/ methylsulfuric acid 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 5-(4-benzylpiperazin-1-yl)-6-fluoro-2-[(4-fluorophenyl)methylsulfanyl]-1H-benzimidazole
  参考文献：
  名称：

  Identification of novel benzimidazole series of potent and selective ORL1 antagonists

  摘要：

  Structure-activity studies on benzimidazole lead 1 obtained from library screening led to the discovery of potent and selective ORL1 antagonist 28, 5-chloro-2-[(1-ethyl-1-methylpropyl) thio]-6-[4-(2-hydroxyethyl) piperazin-1-yl]-1H-benzimidazole, which is structurally distinct from conventional non-peptide antagonists known to date. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.054

文献信息

• Identification of novel benzimidazole series of potent and selective ORL1 antagonists
  作者：Osamu Okamoto、Kensuke Kobayashi、Hiroshi Kawamoto、Satoru Ito、Atsushi Satoh、Tetsuya Kato、Izumi Yamamoto、Sayaka Mizutani、Masaya Hashimoto、Atsushi Shimizu、Hiroki Sakoh、Yasushi Nagatomi、Yoshikazu Iwasawa、Hiroyuki Takahashi、Yasuyuki Ishii、Satoshi Ozaki、Hisashi Ohta

  DOI：10.1016/j.bmcl.2008.04.054

  日期：2008.6

  Structure-activity studies on benzimidazole lead 1 obtained from library screening led to the discovery of potent and selective ORL1 antagonist 28, 5-chloro-2-[(1-ethyl-1-methylpropyl) thio]-6-[4-(2-hydroxyethyl) piperazin-1-yl]-1H-benzimidazole, which is structurally distinct from conventional non-peptide antagonists known to date. (C) 2008 Elsevier Ltd. All rights reserved.