5-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 519178
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(c(c(=O)[nH]c1)C#N)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCCC1CCN(C)C
• InChI: InChI=1S/C17H24N4O2/c1-12-14(10-18)16(22)19-11-15(12)17(23)21-8-5-4-6-13(21)7-9-20(2)3/h11,13H,4-9H2,1-3H3,(H,19,22)
• InChIKey: ISLQMIRUEZUWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.002906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5977721
• LogD (pH = 7.4): -1.2965834
• Log P: -1.1722814
• 摩尔折射率: 89.6924 cm^3
• 极化性: 33.89605 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -3.0
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 4