3-((3-(4-(4-bromobenzoyl)piperidin-1-yl)pentyl)carbamoyl)-2,4-dimethylpyridine 1-oxide | 1318795-91-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-((3-(4-(4-bromobenzoyl)piperidin-1-yl)pentyl)carbamoyl)-2,4-dimethylpyridine 1-oxide
• CAS: 1318795-91-3
• 化学式: C₂₅H₃₂BrN₃O₃
• 分子量: 502.451
• InChiKey: FVTSFBPEYTVSHC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  32.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  76.35
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-((3-(4-(4-bromobenzoyl)piperidin-1-yl)pentyl)carbamoyl)-2,4-dimethylpyridine 1-oxide 、 乙氧基胺盐酸盐 以 甲醇 为溶剂， 生成 N-[3-[4-[(E)-C-(4-bromophenyl)-N-ethoxycarbonimidoyl]piperidin-1-yl]pentyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
  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
• 作为产物：
  描述：

  在 盐酸 、 dimethyl sulfide borane 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 为溶剂， 生成 3-((3-(4-(4-bromobenzoyl)piperidin-1-yl)pentyl)carbamoyl)-2,4-dimethylpyridine 1-oxide
  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