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

• ChemBase编号: 422002
• 分子式: C26H38N2O4
• 平均质量: 442.59092
• 单一同位素质量: 442.28315771
• SMILES: N1(Cc2c(OC)cccc2)CCC(CN(Cc2cc(c(cc2)OC)OC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OC)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H38N2O4/c1-29-16-15-28(19-22-9-10-25(31-3)26(17-22)32-4)18-21-11-13-27(14-12-21)20-23-7-5-6-8-24(23)30-2/h5-10,17,21H,11-16,18-20H2,1-4H3
• InChIKey: MLZANPTXCPZDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-dimethoxyphenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(3,4-dimethoxyphenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3,4-dimethoxybenzyl){[1-(2-methoxybenzyl)-4-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3705692
• LogD (pH = 7.4): 0.8366841
• Log P: 3.6065333
• 摩尔折射率: 129.9155 cm^3
• 极化性: 50.750313 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -1.85
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8