[4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone

• 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: [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone
• 英文别名: [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone
• 化学式: C₃₄H₄₁N₃O₅S
• 分子量: 603.783
• InChiKey: UUUTYZGDRKVSOB-FTJBHMTQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  43
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  87.8
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (S)-(-)-1-(4-溴苯)乙胺 在 正丁基锂 、 三氟化硼乙醚 、 氨 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 三氟乙酸 、 sodium iodide 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 正己烷 、 二氯甲烷 、 水 、 二甲基亚砜 、 1,2-二氯乙烷 为溶剂， 反应 67.0h， 生成 [4-[(3R)-4-[(1S)-1-[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]ethyl]-3-methyl-piperazin-1-yl]-1-piperidyl]-(2,6-dimethylphenyl)methanone
  参考文献：
  名称：

  Synthesis and structure–Activity relationships of M2-Selective muscarinic receptor ligands in the 1-[4-(4-Arylsulfonyl)-phenylmethyl]-4-(4-piperidinyl)-piperazine family

  摘要：

  The synthesis and muscarinic binding properties of compounds based on the 1-[4-(4-arylsulfonyl)phenylmethyl]-4-(1aroyl-4-piperidinyl)-piperazine skeleton are described. For Compounds. substituted with appropriately configured methyl groups at the benzylic center and at the piperazine 2-position. high levels of selective, M-2 subtype affinity could be obtained. particularly when the terminal N-aroyl residue was ortho-substituted. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00024-0

文献信息

• Synthesis and structure–Activity relationships of M2-Selective muscarinic receptor ligands in the 1-[4-(4-Arylsulfonyl)-phenylmethyl]-4-(4-piperidinyl)-piperazine family
  作者：Stuart W McCombie、Sue-Ing Lin、Jayaram R Tagat、Dennis Nazareno、Susan Vice、Jennifer Ford、Theodros Asberom、Daria Leone、Joseph A Kozlowski、Guowei Zhou、Vilma B Ruperto、Ruth A Duffy、Jean E Lachowicz

  DOI：10.1016/s0960-894x(02)00024-0

  日期：2002.3

  The synthesis and muscarinic binding properties of compounds based on the 1-[4-(4-arylsulfonyl)phenylmethyl]-4-(1aroyl-4-piperidinyl)-piperazine skeleton are described. For Compounds. substituted with appropriately configured methyl groups at the benzylic center and at the piperazine 2-position. high levels of selective, M-2 subtype affinity could be obtained. particularly when the terminal N-aroyl residue was ortho-substituted. (C) 2002 Elsevier Science Ltd. All rights reserved.