[1-(6-Chloro-5-methoxypyrimidin-4-yl)piperidin-4-yl]methanol | 1422049-36-2

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: [1-(6-Chloro-5-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
• 英文别名: [1-(6-chloro-5-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
• CAS: 1422049-36-2
• 化学式: C₁₁H₁₆ClN₃O₂
• 分子量: 257.72
• InChiKey: SGWQTAAWNAZOJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  58.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [1-(6-Chloro-5-methoxypyrimidin-4-yl)piperidin-4-yl]methanol 在 palladium on activated charcoal 、 lithium iodide 作用下， 以 二甲基亚砜 、 吡啶 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux

  摘要：

  We report the discovery of a novel series of biaryl ethers as potent and selective PDE10A inhibitors. Structure-activity studies improved the potency and decreased Pgp-mediated efflux found in the initial compound 4. X-ray crystallographic studies revealed two novel binding modes to the catalytic site of the PDE10A enzyme. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.078
• 作为产物：
  描述：

  4-哌啶甲醇 、 4,6-二氯-5-甲氧基嘧啶 在 potassium carbonate 作用下， 以 二甲基亚砜 为溶剂， 以86%的产率得到[1-(6-Chloro-5-methoxypyrimidin-4-yl)piperidin-4-yl]methanol
  参考文献：
  名称：

  Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux

  摘要：

  We report the discovery of a novel series of biaryl ethers as potent and selective PDE10A inhibitors. Structure-activity studies improved the potency and decreased Pgp-mediated efflux found in the initial compound 4. X-ray crystallographic studies revealed two novel binding modes to the catalytic site of the PDE10A enzyme. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.10.078

文献信息

• Discovery of selective biaryl ethers as PDE10A inhibitors: Improvement in potency and mitigation of Pgp-mediated efflux
  作者：Robert M. Rzasa、Essa Hu、Shannon Rumfelt、Ning Chen、Kristin L. Andrews、Samer Chmait、James R. Falsey、Wenge Zhong、Adrie D. Jones、Amy Porter、Steven W. Louie、Xiaoning Zhao、James J.S. Treanor、Jennifer R. Allen

  DOI：10.1016/j.bmcl.2012.10.078

  日期：2012.12

  We report the discovery of a novel series of biaryl ethers as potent and selective PDE10A inhibitors. Structure-activity studies improved the potency and decreased Pgp-mediated efflux found in the initial compound 4. X-ray crystallographic studies revealed two novel binding modes to the catalytic site of the PDE10A enzyme. (C) 2012 Elsevier Ltd. All rights reserved.