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

• ChemBase编号: 695443
• 分子式: C24H34N2O2
• 平均质量: 382.53896
• 单一同位素质量: 382.26202834
• SMILES: c1(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C24H34N2O2/c1-25-15-12-21(13-16-25)18-26(19-22-6-4-5-7-24(22)28-3)17-14-20-8-10-23(27-2)11-9-20/h4-11,21H,12-19H2,1-3H3
• InChIKey: XOTJDLXPYPMLEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(2-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(2-methoxyphenyl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: (2-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): -2.6095474
• LogD (pH = 7.4): 0.025945997
• Log P: 4.099841
• 摩尔折射率: 117.1638 cm^3
• 极化性: 45.656006 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: -2.15
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7