propan-2-yl 4-{5-[4-(methanesulfonyl)phenoxy]-1H-pyrazolo[3,4-c]pyridin-1-yl}piperidine-1-carboxylate

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: propan-2-yl 4-{5-[4-(methanesulfonyl)phenoxy]-1H-pyrazolo[3,4-c]pyridin-1-yl}piperidine-1-carboxylate
• 英文别名: Propan-2-yl 4-[5-(4-methylsulfonylphenoxy)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate；propan-2-yl 4-[5-(4-methylsulfonylphenoxy)pyrazolo[3,4-c]pyridin-1-yl]piperidine-1-carboxylate
• 化学式: C₂₂H₂₆N₄O₅S
• 分子量: 458.538
• InChiKey: OSJMPXDDQPBRNM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  112
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-溴-4-甲基-5-氨基吡啶 在 2-吡啶甲酸 、 盐酸 、 potassium phosphate 、 copper(l) iodide 、 caesium carbonate 、 溶剂黄146 、 三乙胺 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 甲醇 、 氯仿 、 二甲基亚砜 、 N,N-二甲基甲酰胺 为溶剂， 反应 69.5h， 生成 propan-2-yl 4-{5-[4-(methanesulfonyl)phenoxy]-1H-pyrazolo[3,4-c]pyridin-1-yl}piperidine-1-carboxylate
  参考文献：
  名称：

  Design and synthesis of 1H-pyrazolo[3,4-c]pyridine derivatives as a novel structural class of potent GPR119 agonists

  摘要：

  Design and synthesis of a novel class of 1H-pyrazolo[3,4-c]pyridine GPR119 receptor agonists are described. Lead compound 4 was identified through the ligand-based drug design approach. Modification of the left-hand aryl group (R-1) and right-hand piperidine N-capping group (R-2) led to the identification of compound 24 as a single-digit nanomolar GPR119 agonist. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2016.06.050

文献信息

• Design and synthesis of 1H-pyrazolo[3,4-c]pyridine derivatives as a novel structural class of potent GPR119 agonists
  作者：Daisuke Matsuda、Yohei Kobashi、Ayako Mikami、Madoka Kawamura、Fumiyasu Shiozawa、Kenichi Kawabe、Makoto Hamada、Koji Oda、Shinichi Nishimoto、Kayo Kimura、Masako Miyoshi、Noriko Takayama、Hiroyuki Kakinuma、Norikazu Ohtake

  DOI：10.1016/j.bmcl.2016.06.050

  日期：2016.8

  Design and synthesis of a novel class of 1H-pyrazolo[3,4-c]pyridine GPR119 receptor agonists are described. Lead compound 4 was identified through the ligand-based drug design approach. Modification of the left-hand aryl group (R-1) and right-hand piperidine N-capping group (R-2) led to the identification of compound 24 as a single-digit nanomolar GPR119 agonist. (C) 2016 Elsevier Ltd. All rights reserved.