1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 846167
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)(CC=C(C)C)C(=O)O
• InChI: InChI=1S/C19H23N3O4/c1-12(2)5-7-19(18(25)26)6-4-8-22(11-19)17(24)15-9-14(10-20)16(23)21-13(15)3/h5,9H,4,6-8,11H2,1-3H3,(H,21,23)(H,25,26)
• InChIKey: OGQWYALFKQYKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(5-cyano-2-methyl-6-oxo-1H-pyridine-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 1-[(5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9990041
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4193543
• LogD (pH = 7.4): -2.5507483
• Log P: 1.1064346
• 摩尔折射率: 98.4633 cm^3
• 极化性: 36.366314 Å^3
• 极化表面积: 110.5 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -3.08
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 4