N-(4-(4-methylpiperazin-1-yl)butyl)-4-(pyridin-3-yl)benzamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-(4-(4-methylpiperazin-1-yl)butyl)-4-(pyridin-3-yl)benzamide
• 英文别名: N-[4-(4-methylpiperazin-1-yl)butyl]-4-pyridin-3-ylbenzamide
• 化学式: C₂₁H₂₈N₄O
• 分子量: 352.48
• InChiKey: CUQBPGWJGDIHIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  48.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-甲基-(9ci)-1-哌嗪丁胺 在 四(三苯基膦)钯 、 sodium carbonate 、 三乙胺 作用下， 以 二氯甲烷 、 水 、 乙腈 为溶剂， 反应 20.5h， 生成 N-(4-(4-methylpiperazin-1-yl)butyl)-4-(pyridin-3-yl)benzamide
  参考文献：
  名称：

  Structure–activity relationship studies of SEN12333 analogues: Determination of the optimal requirements for binding affinities at α7 nAChRs through incorporation of known structural motifs

  摘要：

  Alpha7 nicotinic acetylcholine receptors (nAChRs) have implications in the regulation of cognitive processes such as memory and attention and have been identified as a promising therapeutic target for the treatment of the cognitive deficits associated with schizophrenia and Alzheimer's disease (AD). Structure affinity relationship studies of the previously described alpha 7 agonist SEN12333 (8), have resulted in the identification of compound 45, a potent and selective agonist of the alpha 7 nAChR with enhanced affinity and improved physicochemical properties over the parent compound (SEN12333, 8). (C) 2015 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2015.03.025

文献信息

• Structure–activity relationship studies of SEN12333 analogues: Determination of the optimal requirements for binding affinities at α7 nAChRs through incorporation of known structural motifs
  作者：Corinne Beinat、Tristan Reekie、Samuel D. Banister、James O'Brien-Brown、Teresa Xie、Thao T. Olson、Yingxian Xiao、Andrew Harvey、Susan O'Connor、Carolyn Coles、Anton Grishin、Peter Kolesik、John Tsanaktsidis、Michael Kassiou

  DOI：10.1016/j.ejmech.2015.03.025

  日期：2015.5

  Alpha7 nicotinic acetylcholine receptors (nAChRs) have implications in the regulation of cognitive processes such as memory and attention and have been identified as a promising therapeutic target for the treatment of the cognitive deficits associated with schizophrenia and Alzheimer's disease (AD). Structure affinity relationship studies of the previously described alpha 7 agonist SEN12333 (8), have resulted in the identification of compound 45, a potent and selective agonist of the alpha 7 nAChR with enhanced affinity and improved physicochemical properties over the parent compound (SEN12333, 8). (C) 2015 Elsevier Masson SAS. All rights reserved.