1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 729361
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-2-11-21(20(26)27)12-6-13-23(14-21)19(25)16-9-10-17(22-18(16)24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-14H2,1H3,(H,22,24)(H,26,27)
• InChIKey: ZRSIGILUNPCXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2349463
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93090194
• LogD (pH = 7.4): -0.79354435
• Log P: 2.2165887
• 摩尔折射率: 103.3492 cm^3
• 极化性: 39.02099 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5