5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 401485
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H17N5O2/c1-10-12(7-17)15(22)20-8-13(10)16(23)21-6-2-3-11(9-21)14-18-4-5-19-14/h4-5,8,11H,2-3,6,9H2,1H3,(H,18,19)(H,20,22)
• InChIKey: DYJHDUASUUYKQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[3-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 7.113536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.190086
• LogD (pH = 7.4): -0.8984738
• Log P: -0.77323455
• 摩尔折射率: 84.0334 cm^3
• 极化性: 31.445778 Å^3
• 极化表面积: 101.88 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: 4
• 质子供体: 2
• Log P: -1.25
• LOG S: -1.98
• 极化表面积: 105.64 Å^2
• 可自由旋转的化学键: 2