1-[3-(3-(4-tert-butylphenoxy)propoxy)propyl]azepane hydrogen oxalate | 1160122-21-3

• 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: 1-[3-(3-(4-tert-butylphenoxy)propoxy)propyl]azepane hydrogen oxalate
• 英文别名: 1-[3-[3-(4-Tert-butylphenoxy)propoxy]propyl]azepane;oxalic acid
• CAS: 1160122-21-3
• 化学式: C₂H₂O₄*C₂₂H₃₇NO₂
• 分子量: 437.577
• InChiKey: SMFPLTCNUNUIOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.19
• 重原子数：
  31
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  96.3
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-[3-(3-(4-tert-butylphenoxy)propoxy)propyl]azepane 、 草酸 以 乙醇 为溶剂， 反应 1.0h， 以280 mg的产率得到1-[3-(3-(4-tert-butylphenoxy)propoxy)propyl]azepane hydrogen oxalate
  参考文献：
  名称：

  Diether derivatives of homo- or substituted piperidines as non-imidazole histamine H3 receptor ligands

  摘要：

  Synthesis and biological activities of a series of homo- or substituted piperidine unsymmetrical diethers are described. The novel compounds were evaluated for histamine H-3 receptor binding affinities at recombinant human H3 receptor stably expressed in HEK-293 cells. All diethers showed in vitro affinities in nanomolar concentration range. The most potent compounds are 1-[3-(3-(4-chlorophenoxy)propoxy) propyl]-3-methylpiperidine 11 (K-i = 3.2 nM) and 1-[3-(3-(4-chlorophenoxy)propoxy)propyl]azepane 13 (K-i = 3.5 nM). (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.03.014

文献信息

• Diether derivatives of homo- or substituted piperidines as non-imidazole histamine H3 receptor ligands
  作者：Dorota Łażewska、Kamil Kuder、Xavier Ligneau、Jean-Claude Camelin、Walter Schunack、Holger Stark、Katarzyna Kieć-Kononowicz

  DOI：10.1016/j.bmc.2009.03.014

  日期：2009.4

  Synthesis and biological activities of a series of homo- or substituted piperidine unsymmetrical diethers are described. The novel compounds were evaluated for histamine H-3 receptor binding affinities at recombinant human H3 receptor stably expressed in HEK-293 cells. All diethers showed in vitro affinities in nanomolar concentration range. The most potent compounds are 1-[3-(3-(4-chlorophenoxy)propoxy) propyl]-3-methylpiperidine 11 (K-i = 3.2 nM) and 1-[3-(3-(4-chlorophenoxy)propoxy)propyl]azepane 13 (K-i = 3.5 nM). (C) 2009 Elsevier Ltd. All rights reserved.