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

• ChemBase编号: 685522
• 分子式: C27H41N3O2
• 平均质量: 439.63334
• 单一同位素质量: 439.31987757
• SMILES: c1(c(ccc(c1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC)OC)CN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(c(c1)CN(C)C)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C27H41N3O2/c1-28(2)21-25-18-24(8-11-27(25)32-5)20-30(19-23-12-15-29(3)16-13-23)17-14-22-6-9-26(31-4)10-7-22/h6-11,18,23H,12-17,19-21H2,1-5H3
• InChIKey: UGWQLPCPQXMPRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: ({3-[(dimethylamino)methyl]-4-methoxyphenyl}methyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-{3-[(dimethylamino)methyl]-4-methoxybenzyl}-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): -5.149525
• LogD (pH = 7.4): -1.1635351
• Log P: 4.041238
• 摩尔折射率: 135.7065 cm^3
• 极化性: 52.710293 Å^3
• 极化表面积: 28.18 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: 4.25
• LOG S: -1.16
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 8