2-(dimethylamino)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide

• ChemBase编号: 372149
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccc(cc2)OC)c(N(C)C)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccccc1N(C)C)CC1CCN(CC1)C
• InChI: InChI=1S/C25H35N3O2/c1-26(2)24-8-6-5-7-23(24)25(29)28(19-21-13-16-27(3)17-14-21)18-15-20-9-11-22(30-4)12-10-20/h5-12,21H,13-19H2,1-4H3
• InChIKey: DKNWEQDSKMUCPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• 别名: 2-(dimethylamino)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5449919
• LogD (pH = 7.4): 2.1598706
• Log P: 3.722152
• 摩尔折射率: 125.4583 cm^3
• 极化性: 47.478855 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -3.61
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6