(2-Amino-3-methyl-phenyl)-[4-(4-isopropylsulfanyl-benzyl)-[1,4']bipiperidinyl-1'-yl]-methanone | 467420-14-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2-Amino-3-methyl-phenyl)-[4-(4-isopropylsulfanyl-benzyl)-[1,4']bipiperidinyl-1'-yl]-methanone
• 英文别名: (2-Amino-3-methylphenyl)-[4-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]piperidin-1-yl]methanone
• CAS: 467420-14-0
• 化学式: C₂₈H₃₉N₃OS
• 分子量: 465.703
• InChiKey: RRVAPRXTZWHKIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.2
• 重原子数：
  33
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  74.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (2-Amino-3-methyl-phenyl)-[4-(4-isopropylsulfanyl-benzyl)-[1,4']bipiperidinyl-1'-yl]-methanone 在 甲烷磺酸 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 (2-Amino-3-methyl-phenyl)-{4-[4-(propane-2-sulfonyl)-benzyl]-[1,4']bipiperidinyl-1'-yl}-methanone
  参考文献：
  名称：

  Sulfide analogues as potent and selective M 2 muscarinic receptor antagonists

  摘要：

  We have discovered highly potent, selective sulfide M-2 receptor antagonists with low molecular weight and different structural features compared with our phase I clinical candidate Sch 211803. Analogue 30 showed superior M-2 receptor selectivity profile over Sch 211803. More importantly, this study provided new leads for the discovery of M-2 receptor antagonists as potential drug candidates. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00096-3
• 作为产物：
  描述：

  4-(4-氟苯甲酰基)哌啶 在 三乙基硅烷 、 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 三乙酰氧基硼氢化钠 、 sodium hydride 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 6.0h， 生成 (2-Amino-3-methyl-phenyl)-[4-(4-isopropylsulfanyl-benzyl)-[1,4']bipiperidinyl-1'-yl]-methanone
  参考文献：
  名称：

  Sulfide analogues as potent and selective M 2 muscarinic receptor antagonists

  摘要：

  We have discovered highly potent, selective sulfide M-2 receptor antagonists with low molecular weight and different structural features compared with our phase I clinical candidate Sch 211803. Analogue 30 showed superior M-2 receptor selectivity profile over Sch 211803. More importantly, this study provided new leads for the discovery of M-2 receptor antagonists as potential drug candidates. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00096-3

文献信息

• Sulfide analogues as potent and selective M 2 muscarinic receptor antagonists
  作者：Yuguang Wang、Samuel Chackalamannil、Zhiyong Hu、Brian A. McKittrick、William Greenlee、Vilma Ruperto、Ruth A. Duffy、Jean E. Lachowicz

  DOI：10.1016/s0960-894x(02)00096-3

  日期：2002.4

  We have discovered highly potent, selective sulfide M-2 receptor antagonists with low molecular weight and different structural features compared with our phase I clinical candidate Sch 211803. Analogue 30 showed superior M-2 receptor selectivity profile over Sch 211803. More importantly, this study provided new leads for the discovery of M-2 receptor antagonists as potential drug candidates. (C) 2002 Elsevier Science Ltd. All rights reserved.