5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]pyridine-2,4-diol

• ChemBase编号: 861600
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c(cc(nc1)O)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cnc(cc1O)O
• InChI: InChI=1S/C17H19N3O4/c1-11-2-3-14(18-9-11)17(24)4-6-20(7-5-17)16(23)12-10-19-15(22)8-13(12)21/h2-3,8-10,24H,4-7H2,1H3,(H2,19,21,22)
• InChIKey: NTOJSAWXOSJJCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.809239
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2171402
• LogD (pH = 7.4): 1.317056
• Log P: 1.3387934
• 摩尔折射率: 87.787 cm^3
• 极化性: 33.088078 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 3
• Log P: -2.69
• LOG S: -0.61
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 2