2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 444069
• 分子式: C21H20N2O4
• 平均质量: 364.3945
• 单一同位素质量: 364.14230713
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C21H20N2O4/c1-14-6-7-19(22-13-14)21(26)8-10-23(11-9-21)20(25)18-12-16(24)15-4-2-3-5-17(15)27-18/h2-7,12-13,26H,8-11H2,1H3
• InChIKey: YSJUSFHXDXFDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]chromen-4-one
• 别名: 2-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 13.320552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4668273
• LogD (pH = 7.4): 1.5836838
• Log P: 1.5854173
• 摩尔折射率: 100.9478 cm^3
• 极化性: 38.225266 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 2