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

• ChemBase编号: 629334
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(OC)c(cc1OC)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C26H38N2O4/c1-27-13-10-21(11-14-27)18-28(15-12-20-6-8-23(29-2)9-7-20)19-22-16-25(31-4)26(32-5)17-24(22)30-3/h6-9,16-17,21H,10-15,18-19H2,1-5H3
• InChIKey: RDFHWFSGOGMTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(2,4,5-trimethoxyphenyl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl][(2,4,5-trimethoxyphenyl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]-N-(2,4,5-trimethoxybenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.84866
• LogD (pH = 7.4): 0.021190409
• Log P: 3.7844987
• 摩尔折射率: 130.0902 cm^3
• 极化性: 50.657425 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.15
• LOG S: -1.71
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7