N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 691158
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(N(CC(=O)c1ccc(cc1)O)C)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C18H26N2O3/c1-19-11-3-4-14(12-19)5-10-18(23)20(2)13-17(22)15-6-8-16(21)9-7-15/h6-9,14,21H,3-5,10-13H2,1-2H3
• InChIKey: WKRRCVFTWKXGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methyl-3-(1-methyl-3-piperidinyl)propanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.643923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1939982
• LogD (pH = 7.4): 0.42095956
• Log P: 0.62761027
• 摩尔折射率: 90.9673 cm^3
• 极化性: 35.087894 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.41
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6