3,5-dichloro-N-(3-(4-((2-cyanophenoxy)(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)butyl)isonicotinamide | 1304776-47-3

• 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: 3,5-dichloro-N-(3-(4-((2-cyanophenoxy)(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)butyl)isonicotinamide
• 英文别名: 3,5-dichloro-N-[3-[4-[(2-cyanophenoxy)-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]pyridine-4-carboxamide
• CAS: 1304776-47-3
• 化学式: C₃₀H₂₉Cl₂F₃N₄O₂
• 分子量: 605.487
• InChiKey: KFLZBSIZBHCUHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.8
• 重原子数：
  41
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  78.2
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  tert-butyl 4-(hydroxy(4-(trifluoromethyl)phenyl)methyl)piperidine-1-carboxylate 在 偶氮二甲酸二异丙酯 、 dimethyl sulfide borane 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三苯基膦 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 生成 3,5-dichloro-N-(3-(4-((2-cyanophenoxy)(4-(trifluoromethyl)phenyl)methyl)piperidin-1-yl)butyl)isonicotinamide
  参考文献：
  名称：

  Design and synthesis of pyridin-2-yloxymethylpiperidin-1-ylbutyl amide CCR5 antagonists that are potent inhibitors of M-tropic (R5) HIV-1 replication

  摘要：

  A novel series of CCR5 antagonists were identified based on the redesign of Schering C. An SAR was established based on inhibition of CCR5 (RANTES) binding and these compounds exhibited potent inhibition of R5 HIV-1 replication in peripheral blood mononuclear cells. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.02.058

文献信息

• Design and synthesis of pyridin-2-yloxymethylpiperidin-1-ylbutyl amide CCR5 antagonists that are potent inhibitors of M-tropic (R5) HIV-1 replication
  作者：Renato Skerlj、Gary Bridger、Yuanxi Zhou、Elyse Bourque、Jonathan Langille、Maria Di Fluri、David Bogucki、Wen Yang、Tongshuang Li、Letian Wang、Susan Nan、Ian Baird、Markus Metz、Marilyn Darkes、Jean Labrecque、Gloria Lau、Simon Fricker、Dana Huskens、Dominique Schols

  DOI：10.1016/j.bmcl.2011.02.058

  日期：2011.4

  A novel series of CCR5 antagonists were identified based on the redesign of Schering C. An SAR was established based on inhibition of CCR5 (RANTES) binding and these compounds exhibited potent inhibition of R5 HIV-1 replication in peripheral blood mononuclear cells. (C) 2011 Elsevier Ltd. All rights reserved.