1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one | 1190090-04-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
• CAS: 1190090-04-0
• 化学式: C₂₄H₂₆N₄O₃
• 分子量: 418.495
• InChiKey: UHZPSQGRKPBXRD-QNSVNVJESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  78.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-(1H-吡唑-3-基)苯酚 、 1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-bromo-propan-1-one 在 caesium carbonate 作用下， 以 丙酮 为溶剂， 反应 24.0h， 生成 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[3-(1H-pyrazol-5-yl)phenoxy]propan-1-one
  参考文献：
  名称：

  Discovery of a small molecule inhibitor through interference with the gp120–CD4 interaction

  摘要：

  A series of piperazine derivatives were designed and synthesised as gp120-CD4 inhibitors. SAR studies led to the discovery of potent inhibitors in a cell based anti viral assay represented by compounds 9 and 28. The rat pharmacokinetic and antiviral profiles of selected compounds are also presented. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.06.080

文献信息

• Discovery of a small molecule inhibitor through interference with the gp120–CD4 interaction
  作者：David H. Williams、Fiona Adam、David R. Fenwick、Juin Fok-Seang、Iain Gardner、Duncan Hay、Rawal Jaiessh、Donald S. Middleton、Charles E. Mowbray、Tanya Parkinson、Manos Perros、Christopher Pickford、Michelle Platts、Amy Randall、Daniel Siddle、Peter T. Stephenson、Thien-Duc Tran、Hannah Vuong

  DOI：10.1016/j.bmcl.2009.06.080

  日期：2009.9

  A series of piperazine derivatives were designed and synthesised as gp120-CD4 inhibitors. SAR studies led to the discovery of potent inhibitors in a cell based anti viral assay represented by compounds 9 and 28. The rat pharmacokinetic and antiviral profiles of selected compounds are also presented. Crown Copyright (C) 2009 Published by Elsevier Ltd. All rights reserved.