[(3,5-dimethoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 397632
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(nc2c(cc1CNCc1cc(cc(c1)OC)OC)cccc2C)N1CCCC1
• Canonical SMILES: COc1cc(CNCc2cc3cccc(c3nc2N2CCCC2)C)cc(c1)OC
• InChI: InChI=1S/C24H29N3O2/c1-17-7-6-8-19-13-20(24(26-23(17)19)27-9-4-5-10-27)16-25-15-18-11-21(28-2)14-22(12-18)29-3/h6-8,11-14,25H,4-5,9-10,15-16H2,1-3H3
• InChIKey: FHJGAMWVKGTFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl]({[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• 别名: (3,5-dimethoxybenzyl){[8-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0555875
• LogD (pH = 7.4): 3.7873185
• Log P: 4.7201
• 摩尔折射率: 118.0906 cm^3
• 极化性: 46.35561 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.81
• LOG S: -4.99
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5