N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 860654
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C19H24N4O3/c1-22-16-7-3-2-5-13(16)11-15(19(22)26)18(25)21-8-10-23-9-4-6-14(12-23)17(20)24/h2-3,5,7,11,14H,4,6,8-10,12H2,1H3,(H2,20,24)(H,21,25)
• InChIKey: UIFRINPKUXDKNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-1-methyl-2-oxoquinoline-3-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.11297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9017773
• LogD (pH = 7.4): -1.1388714
• Log P: -0.09409504
• 摩尔折射率: 99.2575 cm^3
• 极化性: 37.792675 Å^3
• 极化表面积: 95.74 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: -0.14
• LOG S: -2.99
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 5