N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 722738
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(c2c(NC(=O)c3[nH]c(=O)ccc3)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1cccc(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C19H22N4O3/c1-12-4-3-9-23(11-12)16-8-7-13(18(20)25)10-15(16)22-19(26)14-5-2-6-17(24)21-14/h2,5-8,10,12H,3-4,9,11H2,1H3,(H2,20,25)(H,21,24)(H,22,26)
• InChIKey: JLJAEECZMAWUBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.020493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2513423
• LogD (pH = 7.4): 1.2518742
• Log P: 1.2528135
• 摩尔折射率: 103.7485 cm^3
• 极化性: 36.88592 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.7
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4