4,4-di-(4-fluorophenyl)-N-(2-phenylethyl)butanamine | 1531628-93-9

• 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: 4,4-di-(4-fluorophenyl)-N-(2-phenylethyl)butanamine
• 英文别名: 4,4-bis(4-fluorophenyl)-N-(2-phenylethyl)butan-1-amine
• CAS: 1531628-93-9
• 化学式: C₂₄H₂₅F₂N
• 分子量: 365.466
• InChiKey: UCEVHIATVNSYMI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  27
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-苯乙胺 、 4,4,-二(4-氟苯)氯丁烷 以 二甲基亚砜 为溶剂， 反应 12.0h， 以85%的产率得到4,4-di-(4-fluorophenyl)-N-(2-phenylethyl)butanamine
  参考文献：
  名称：

  A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: Design of potent new ligands

  摘要：

  A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided mu M ligands, but the improved model described here provided structurally novel compounds with low nM IC50. For example, new compounds 94 and 95 had IC50 values of 129 and 119 nM, respectively. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2013.11.049

文献信息

• A highly predictive 3D-QSAR model for binding to the voltage-gated sodium channel: Design of potent new ligands
  作者：Congxiang Zha、George B. Brown、Wayne J. Brouillette

  DOI：10.1016/j.bmc.2013.11.049

  日期：2014.1

  A comprehensive comparative molecular field analysis (CoMFA) model for the binding of ligands to the neuronal voltage-gated sodium channel was generated based on 67 diverse compounds. Earlier published CoMFA models for this target provided mu M ligands, but the improved model described here provided structurally novel compounds with low nM IC50. For example, new compounds 94 and 95 had IC50 values of 129 and 119 nM, respectively. (C) 2013 Elsevier Ltd. All rights reserved.