[2-(4-methoxyphenyl)ethyl][(3-methylphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 590791
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: N1(CCC(CN(Cc2cc(ccc2)C)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccc(c1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C24H34N2O/c1-20-5-4-6-23(17-20)19-26(18-22-11-14-25(2)15-12-22)16-13-21-7-9-24(27-3)10-8-21/h4-10,17,22H,11-16,18-19H2,1-3H3
• InChIKey: APYUOTMIIXPKFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(3-methylphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(3-methylphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-(3-methylbenzyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0046709
• LogD (pH = 7.4): 0.044220433
• Log P: 4.770934
• 摩尔折射率: 115.7418 cm^3
• 极化性: 44.938118 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -2.75
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7