[(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 516455
• 分子式: C25H36N2O2
• 平均质量: 396.56554
• 单一同位素质量: 396.2776784
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H36N2O2/c1-4-29-25-8-6-5-7-23(25)20-27(19-22-13-16-26(2)17-14-22)18-15-21-9-11-24(28-3)12-10-21/h5-12,22H,4,13-20H2,1-3H3
• InChIKey: LUDXJMRSFOJUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(2-ethoxyphenyl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2-ethoxybenzyl)[2-(4-methoxyphenyl)ethyl][(1-methyl-4-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.25225
• LogD (pH = 7.4): 0.38542733
• Log P: 4.4566493
• 摩尔折射率: 121.9124 cm^3
• 极化性: 47.501774 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -2.57
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7