3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide

• ChemBase编号: 471846
• 分子式: C25H34N2O2
• 平均质量: 394.54966
• 单一同位素质量: 394.26202834
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N(CC1CCCN(C1)C)CCc1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-26-16-7-11-23(19-26)20-27(17-15-21-8-4-3-5-9-21)25(28)14-13-22-10-6-12-24(18-22)29-2/h3-6,8-10,12,18,23H,7,11,13-17,19-20H2,1-2H3
• InChIKey: ZKQUEZAIANFUCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide
• 别名: 3-(3-methoxyphenyl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97504675
• LogD (pH = 7.4): 2.640012
• Log P: 4.080399
• 摩尔折射率: 119.5833 cm^3
• 极化性: 46.572987 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.07
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8