3-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase编号: 404886
• 分子式: C24H38N4
• 平均质量: 382.58532
• 单一同位素质量: 382.30964724
• SMILES: N1(c2c(c(ccc2)C)C)CCC(N2CCN(C3CN4CCC3CC4)CC2)CC1
• Canonical SMILES: Cc1c(C)cccc1N1CCC(CC1)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C24H38N4/c1-19-4-3-5-23(20(19)2)27-12-8-22(9-13-27)26-14-16-28(17-15-26)24-18-25-10-6-21(24)7-11-25/h3-5,21-22,24H,6-18H2,1-2H3
• InChIKey: JIZCJTOSGCCLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC传统名: 3-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• 别名: 3-{4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.837866
• LogD (pH = 7.4): 0.23823933
• Log P: 3.3577073
• 摩尔折射率: 120.0405 cm^3
• 极化性: 46.169918 Å^3
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.18
• 极化表面积: 12.96 Å^2
• 可自由旋转的化学键: 3