{[4-methoxy-3-(methoxymethyl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 521235
• 分子式: C26H38N2O3
• 平均质量: 426.59152
• 单一同位素质量: 426.28824309
• SMILES: c1(c(ccc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• InChI: InChI=1S/C26H38N2O3/c1-27-14-11-22(12-15-27)18-28(16-13-21-5-8-25(30-3)9-6-21)19-23-7-10-26(31-4)24(17-23)20-29-2/h5-10,17,22H,11-16,18-20H2,1-4H3
• InChIKey: QYHOVEFCDLHMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7875729
• LogD (pH = 7.4): -0.54221743
• Log P: 3.975618
• 摩尔折射率: 128.7309 cm^3
• 极化性: 50.006634 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.2
• LOG S: -2.2
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 8