(1-(4-氟苄基)哌啶-3-基)甲醇 | 174560-97-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 中文名称: (1-(4-氟苄基)哌啶-3-基)甲醇
• 英文名称: [1-(4-Fluoro-benzyl)-piperidin-3-yl]-methanol
• 英文别名: (1-(4-Fluorobenzyl)piperidin-3-yl)methanol；[1-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• CAS: 174560-97-5
• 化学式: C₁₃H₁₈FNO
• mdl: MFCD00814434
• 分子量: 223.29
• InChiKey: JWKYWLDINRFVBK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.538
• 拓扑面积：
  23.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (1-(4-氟苄基)哌啶-3-基)甲醇 在 三甲基氨基磺酸 、 三乙酰氧基硼氢化钠 、 二甲基亚砜 、 三乙胺 作用下， 以 甲醇 为溶剂， 生成 N-{[1-(4-fluorobenzyl)-3-piperidinyl]methyl}-N-(5-isoquinolyl)amine
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025
• 作为产物：
  描述：

  3-哌啶甲醇 、 4-氟氯苄 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 生成 (1-(4-氟苄基)哌啶-3-基)甲醇
  参考文献：
  名称：

  Design and synthesis of Rho kinase inhibitors (I)

  摘要：

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.02.025

文献信息

• Design and synthesis of Rho kinase inhibitors (I)
  作者：Atsuya Takami、Masayuki Iwakubo、Yuji Okada、Takehisa Kawata、Hideharu Odai、Nobuaki Takahashi、Kazutoshi Shindo、Kaname Kimura、Yoshimichi Tagami、Mika Miyake、Kayoko Fukushima、Masaki Inagaki、Mutsuki Amano、Kozo Kaibuchi、Hiroshi Iijima

  DOI：10.1016/j.bmc.2004.02.025

  日期：2004.5

  Several structurally unrelated scaffolds of the Rho kinase inhibitor were designed using pharmacophore information obtained from the results of a high-throughput screening and structural information from a homology model of Rho kinase. A docking simulation using the ligand-binding pocket of the Rho kinase model helped to comprehensively understand and to predict the structure-activity relationship of the inhibitors. This understanding was useful for developing new Rho kinase inhibitors of higher potency and selectivity. We identified several potent platforms for developing the Rho kinase inhibitors, namely, pyridine, 1H-indazole, isoquinoline, and phthalimide. (C) 2004 Elsevier Ltd. All rights reserved.