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

• ChemBase编号: 704349
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: N1(CCC(CN(Cc2ccc(cc2)OC)CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(cc1)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C24H34N2O2/c1-25-15-12-22(13-16-25)19-26(18-21-6-10-24(28-3)11-7-21)17-14-20-4-8-23(27-2)9-5-20/h4-11,22H,12-19H2,1-3H3
• InChIKey: SMOBPVCVMYBVBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(4-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(4-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (4-methoxybenzyl)[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): -2.6683059
• LogD (pH = 7.4): -0.4904583
• Log P: 4.099841
• 摩尔折射率: 117.1638 cm^3
• 极化性: 45.655758 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -1.86
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7