({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine

• ChemBase编号: 646806
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: c1(c(c(CN(CC2CCN(CCc3ccc(cc3)OC)CC2)C)ccc1OC)OC)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(Cc1ccc(c(c1OC)OC)OC)C
• InChI: InChI=1S/C26H38N2O4/c1-27(19-22-8-11-24(30-3)26(32-5)25(22)31-4)18-21-13-16-28(17-14-21)15-12-20-6-9-23(29-2)10-7-20/h6-11,21H,12-19H2,1-5H3
• InChIKey: XZFQHVMZYOGZGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• IUPAC传统名: ({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)[(2,3,4-trimethoxyphenyl)methyl]amine
• 别名: ({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl(2,3,4-trimethoxybenzyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.311878
• LogD (pH = 7.4): 0.81698155
• Log P: 3.7844987
• 摩尔折射率: 130.0902 cm^3
• 极化性: 50.659874 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: 3.97
• LOG S: -2.33
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7