N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide | 527744-46-3

• 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: N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide
• 英文别名: N-ethyl-N-[1-[3-(4-methylsulfanylphenyl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
• CAS: 527744-46-3
• 化学式: C₃₂H₄₀N₂O₃S₂
• 分子量: 564.813
• InChiKey: HPLNXPONOZSDRJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  91.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide 在 间氯过氧苯甲酸 、 甲乙酐 作用下， 以 二氯甲烷 为溶剂， 生成 N-ethyl-2-(4-(methylsulfonyl)phenyl)-N-(1-(3-(4-(methylsulfonyl)phenyl)-3-phenylpropyl)piperidin-4-yl)acetamide
  参考文献：
  名称：

  Modulators of the human CCR5 receptor. Part 2: SAR of substituted 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides

  摘要：

  SAR and DMPK studies led to the identification of substituted N-alkyl-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-phenylacetamides as potent and orally bioavailable ligands for the human CCR5 chemokine receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.014
• 作为产物：
  描述：

  1-phenylmethyl-4-ethylaminopiperidine 在 palladium on activated charcoal 4-二甲氨基吡啶 、 甲酸铵 、 三乙酰氧基硼氢化钠 、 N,N-二异丙基乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 N-Ethyl-2-(4-methanesulfonyl-phenyl)-N-{1-[3-(4-methylsulfanyl-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-acetamide
  参考文献：
  名称：

  Modulators of the human CCR5 receptor. Part 2: SAR of substituted 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides

  摘要：

  SAR and DMPK studies led to the identification of substituted N-alkyl-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-phenylacetamides as potent and orally bioavailable ligands for the human CCR5 chemokine receptor. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.014

文献信息

• Piperidine derivatives and their use as modulators of chemokine receptor activity (especially ccr5)
  申请人：Cumming John

  公开号：US20050014788A1

  公开（公告）日：2005-01-20

  Compounds of formula (I): compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal).

  公式（I）的化合物：包含它们的组合物，制备它们的过程以及它们在医学疗法中的应用（例如在温血动物中调节CCR5受体活性）。
• PIPERIDINE DERIVATIVES AND THEIR USE AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY (ESPECIALLY CCR5)
  申请人：AstraZeneca AB

  公开号：EP1448524A1

  公开（公告）日：2004-08-25
• [EN] PIPERIDINE DERIVATIVES AND THEIR USE AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY (ESPECIALLY CCR5)<br/>[FR] DERIVES DE LA PIPERIDINE ET LEURS UTILISATIONS COMME MODULATEURS DE L'ACTIVITE DU RECEPTEUR DE LA CHEMOKINE (SPECIALEMENT DU CCR5)
  申请人：ASTRAZENECA AB

  公开号：WO2003042177A1

  公开（公告）日：2003-05-22

  Compounds of formula (I): compositions comprising them, processes for preparing them and their use in medical therapy (for example modulating CCR5 receptor activity in a warm blooded animal).
• Modulators of the human CCR5 receptor. Part 2: SAR of substituted 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides
  作者：John G. Cumming、Anne E. Cooper、Ken Grime、Chris J. Logan、Sharon McLaughlin、John Oldfield、John S. Shaw、Howard Tucker、Jon Winter、David Whittaker

  DOI：10.1016/j.bmcl.2005.08.014

  日期：2005.11

  SAR and DMPK studies led to the identification of substituted N-alkyl-N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-phenylacetamides as potent and orally bioavailable ligands for the human CCR5 chemokine receptor. (c) 2005 Elsevier Ltd. All rights reserved.