5-methoxy-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 322765
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1CCC(NC(=O)c2cc(=O)c(c[nH]2)OC)CC1)Nc1ccccc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-27-17-12-20-15(11-16(17)24)18(25)21-14-7-9-23(10-8-14)19(26)22-13-5-3-2-4-6-13/h2-6,11-12,14H,7-10H2,1H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: JNDUJDVGXHPCCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[1-(phenylcarbamoyl)piperidin-4-yl]-1H-pyridine-2-carboxamide
• 别名: N-[1-(anilinocarbonyl)piperidin-4-yl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.284763
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3454456
• LogD (pH = 7.4): 0.34015796
• Log P: 0.3455141
• 摩尔折射率: 103.2133 cm^3
• 极化性: 37.81539 Å^3
• 极化表面积: 99.77 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: 3
• Log P: -0.99
• LOG S: -2.37
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 4