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

• ChemBase编号: 510112
• 分子式: C25H34N2O3
• 平均质量: 410.54906
• 单一同位素质量: 410.25694296
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)c1cc(c(cc1)C)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1ccc(c(c1)OC)C)CC1CCN(CC1)C
• InChI: InChI=1S/C25H34N2O3/c1-19-5-8-22(17-24(19)30-4)25(28)27(18-21-11-14-26(2)15-12-21)16-13-20-6-9-23(29-3)10-7-20/h5-10,17,21H,11-16,18H2,1-4H3
• InChIKey: VAQPHFOFBDWURO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• IUPAC传统名: 3-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
• 别名: 3-methoxy-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-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): 0.7930332
• LogD (pH = 7.4): 2.407581
• Log P: 3.9698584
• 摩尔折射率: 122.5341 cm^3
• 极化性: 46.93023 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.72
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6