N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 523385
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H22N4O3/c19-17(24)12-4-3-8-22(11-12)9-7-20-18(25)14-10-16(23)21-15-6-2-1-5-13(14)15/h1-2,5-6,10,12H,3-4,7-9,11H2,(H2,19,24)(H,20,25)(H,21,23)
• InChIKey: MVYYLUHNKDWESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3-carbamoylpiperidin-1-yl)ethyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[3-(aminocarbonyl)-1-piperidinyl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.371961
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8214493
• LogD (pH = 7.4): -1.053683
• Log P: -0.05431699
• 摩尔折射率: 96.0665 cm^3
• 极化性: 35.951015 Å^3
• 极化表面积: 104.53 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: 3
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 5