5-methoxy-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 361806
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-4-3-9-23(13-14)16-7-5-15(6-8-16)11-22-20(25)17-10-18(24)19(26-2)12-21-17/h5-8,10,12,14H,3-4,9,11,13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DHMVXMKHZZNWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-4-oxo-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-N-[4-(3-methylpiperidin-1-yl)benzyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.28285
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9022675
• LogD (pH = 7.4): 2.2204201
• Log P: 2.2319705
• 摩尔折射率: 104.014 cm^3
• 极化性: 38.418686 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5