[(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 324527
• 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(cc(c2)OC)OC)CCOC)CC1
• Canonical SMILES: COCCN(Cc1cc(OC)cc(c1)OC)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C26H38N2O4/c1-29-14-13-28(19-22-15-24(30-2)17-25(16-22)31-3)18-21-9-11-27(12-10-21)20-23-7-5-6-8-26(23)32-4/h5-8,15-17,21H,9-14,18-20H2,1-4H3
• InChIKey: VBZHEUBOEPTTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(3,5-dimethoxyphenyl)methyl](2-methoxyethyl)({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)amine
• 别名: (3,5-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): -2.3200758
• LogD (pH = 7.4): 0.9423972
• Log P: 3.6065333
• 摩尔折射率: 129.9155 cm^3
• 极化性: 50.74881 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: 4.47
• LOG S: -1.84
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 8