1-(6-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 511426
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(=O)[nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-3-7-20(19(25)26)8-4-9-22(12-20)18(24)15-11-17(23)21-16-6-5-13(2)10-14(15)16/h5-6,10-11H,3-4,7-9,12H2,1-2H3,(H,21,23)(H,25,26)
• InChIKey: JNWZTNYTKZJCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(6-methyl-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0569305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4612963
• LogD (pH = 7.4): -0.20929821
• Log P: 2.9162302
• 摩尔折射率: 99.8661 cm^3
• 极化性: 37.33691 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.46
• LOG S: -3.9
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4