({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,4,6-trimethoxyphenyl)methyl]amine

• ChemBase编号: 820401
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(cc(cc1OC)OC)OC)CN(CC1CCN(CCc2ccc(cc2)OC)CC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1c(OC)cc(cc1OC)OC)C
• InChI: InChI=1S/C26H38N2O4/c1-27(19-24-25(31-4)16-23(30-3)17-26(24)32-5)18-21-11-14-28(15-12-21)13-10-20-6-8-22(29-2)9-7-20/h6-9,16-17,21H,10-15,18-19H2,1-5H3
• InChIKey: HUVIYJSVTZJHKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,4,6-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,4,6-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(2,4,6-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8979361
• LogD (pH = 7.4): 1.2362316
• Log P: 3.7844987
• 摩尔折射率: 130.0902 cm^3
• 极化性: 50.65705 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: 4.67
• LOG S: -2.65
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7