2-[4-(3-Piperidin-1-ylpropoxy)phenyl]-4,5-dihydro-1,3-oxazole | 1334335-21-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-[4-(3-Piperidin-1-ylpropoxy)phenyl]-4,5-dihydro-1,3-oxazole
• CAS: 1334335-21-5
• 化学式: C₁₇H₂₄N₂O₂
• 分子量: 288.39
• InChiKey: HZEJDUONRSVLKB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-(3-(哌啶-1-基)丙氧基)苯甲酸 在 氯化亚砜 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 三乙胺 作用下， 以 二氯甲烷 、 氯仿 为溶剂， 反应 46.0h， 生成 2-[4-(3-Piperidin-1-ylpropoxy)phenyl]-4,5-dihydro-1,3-oxazole
  参考文献：
  名称：

  Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity

  摘要：

  Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with no need of molecular modeling. The resulting recursive partitioning trees are robust (80-85% accuracy), but also simple and comprehensible. A novel promising lead emerged from our work and the structure-activity relationships are presented. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.07.006

文献信息

• Novel and highly potent histamine H3 receptor ligands. Part 1: withdrawing of hERG activity
  作者：Nicolas Levoin、Olivier Labeeuw、Thierry Calmels、Olivia Poupardin-Olivier、Isabelle Berrebi-Bertrand、Jeanne-Marie Lecomte、Jean-Charles Schwartz、Marc Capet

  DOI：10.1016/j.bmcl.2011.07.006

  日期：2011.9

  Pre-clinical investigation of some aryl-piperidinyl ether histamine H3 receptor antagonists revealed a strong hERG binding. To overcome this issue, we have developed a QSAR model specially dedicated to H3 receptor ligands. This model was designed to be directly applicable in medicinal chemistry with no need of molecular modeling. The resulting recursive partitioning trees are robust (80-85% accuracy), but also simple and comprehensible. A novel promising lead emerged from our work and the structure-activity relationships are presented. (C) 2011 Elsevier Ltd. All rights reserved.