[(3,5-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 345618
• 分子式: C25H36N2O3
• 平均质量: 412.56494
• 单一同位素质量: 412.27259302
• SMILES: N1(CCC(CN(Cc2cc(cc(c2)OC)OC)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(OC)cc(c1)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C25H36N2O3/c1-26-12-9-21(10-13-26)18-27(14-11-20-5-7-23(28-2)8-6-20)19-22-15-24(29-3)17-25(16-22)30-4/h5-8,15-17,21H,9-14,18-19H2,1-4H3
• InChIKey: GAVDTZZNASPDIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (3,5-dimethoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.802447
• LogD (pH = 7.4): -0.37402022
• Log P: 3.94217
• 摩尔折射率: 123.627 cm^3
• 极化性: 48.151405 Å^3
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -1.94
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7