2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one

• ChemBase编号: 658713
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H20N2O4/c1-24-17-11-19-15(10-16(17)22)18(23)20-7-5-12(6-8-20)13-3-2-4-14(21)9-13/h2-4,9-12,21H,5-8H2,1H3,(H,19,22)
• InChIKey: ZPZDJMYWGABPQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[4-(3-hydroxyphenyl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
• 别名: 2-{[4-(3-hydroxyphenyl)piperidin-1-yl]carbonyl}-5-methoxypyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.038534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3752923
• LogD (pH = 7.4): 1.3658075
• Log P: 1.3754146
• 摩尔折射率: 92.0224 cm^3
• 极化性: 34.218845 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.27
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3