3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase编号: 306811
• 分子式: C11H21N3
• 平均质量: 195.30454
• 单一同位素质量: 195.17354769
• SMILES: C1(N2CCNCC2)CN2CCC1CC2
• Canonical SMILES: N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C11H21N3/c1-5-13-6-2-10(1)11(9-13)14-7-3-12-4-8-14/h10-12H,1-9H2
• InChIKey: OTHJERZPEMHLGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-(piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• 别名: 3-piperazin-1-ylquinuclidine

登记号

• MDL号: MFCD09055243

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -6.253403
• LogD (pH = 7.4): -3.631042
• Log P: 0.029890109
• 摩尔折射率: 58.7138 cm^3
• 极化性: 23.3951 Å^3
• 极化表面积: 18.51 Å^2