1-quinoxalin-2-ylpiperidin-4-one | 1233932-06-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 1-quinoxalin-2-ylpiperidin-4-one
• 英文别名: 1-(Quinoxalin-2-yl)piperidin-4-one
• CAS: 1233932-06-3
• 化学式: C₁₃H₁₃N₃O
• mdl: MFCD17293450
• 分子量: 227.266
• InChiKey: NYHFUZLXKXIDDH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.307
• 拓扑面积：
  46.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-quinoxalin-2-ylpiperidin-4-one 在 吡啶 、 对甲苯磺酸 作用下， 以 甲苯 为溶剂， 反应 5.0h， 生成 2-[4-(phenylsulfonyl)-1-oxa-4,8-diazaspiro[4.5]dec-8-yl]quinoxaline
  参考文献：
  名称：

  Discovery of spiropiperidine-based potent and selective Orexin-2 receptor antagonists

  摘要：

  To generate novel human Orexin-2 Receptor (OX2R) antagonists, a spiropiperidine based scaffold was designed and a SAR study was carried out. Compound 4f possessed the highest OX2R antagonistic activity with an IC50 value of 3 nM with 450-fold selectivity against Orexin-1 Receptor (OX1R). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.094
• 作为产物：
  描述：

  2-氯喹恶啉 在 potassium carbonate 、 对甲苯磺酸 作用下， 以 水 、 N,N-二甲基甲酰胺 、 丙酮 为溶剂， 反应 4.0h， 生成 1-quinoxalin-2-ylpiperidin-4-one
  参考文献：
  名称：

  Discovery of spiropiperidine-based potent and selective Orexin-2 receptor antagonists

  摘要：

  To generate novel human Orexin-2 Receptor (OX2R) antagonists, a spiropiperidine based scaffold was designed and a SAR study was carried out. Compound 4f possessed the highest OX2R antagonistic activity with an IC50 value of 3 nM with 450-fold selectivity against Orexin-1 Receptor (OX1R). (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.094

文献信息

• Discovery of spiropiperidine-based potent and selective Orexin-2 receptor antagonists
  作者：Tatsuhiko Fujimoto、Yoshihide Tomata、Jun Kunitomo、Mariko Hirozane、Shogo Marui

  DOI：10.1016/j.bmcl.2011.08.094

  日期：2011.11

  To generate novel human Orexin-2 Receptor (OX2R) antagonists, a spiropiperidine based scaffold was designed and a SAR study was carried out. Compound 4f possessed the highest OX2R antagonistic activity with an IC50 value of 3 nM with 450-fold selectivity against Orexin-1 Receptor (OX1R). (C) 2011 Elsevier Ltd. All rights reserved.