5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 480314
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H20N4O3/c1-12-3-4-16(21-11-12)19(26)5-7-23(8-6-19)18(25)15-9-14(10-20)17(24)22-13(15)2/h3-4,9,11,26H,5-8H2,1-2H3,(H,22,24)
• InChIKey: ADAFUMKZEMXBCQ-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]-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 6.8812056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.380284
• LogD (pH = 7.4): -0.74541885
• Log P: -0.33505732
• 摩尔折射率: 97.2716 cm^3
• 极化性: 36.104206 Å^3
• 极化表面积: 106.32 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: 2
• Log P: -0.89
• LOG S: -2.58
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 2