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

• ChemBase编号: 582258
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCc1ccc(cc1)N1CCCC(C1)C
• InChI: InChI=1S/C21H27N3O2/c1-3-18-11-17(12-20(25)23-18)21(26)22-13-16-6-8-19(9-7-16)24-10-4-5-15(2)14-24/h6-9,11-12,15H,3-5,10,13-14H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: OKJGWFPCRLEYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-[4-(3-methylpiperidin-1-yl)benzyl]-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3114586
• LogD (pH = 7.4): 2.634815
• Log P: 2.6411002
• 摩尔折射率: 106.7613 cm^3
• 极化性: 39.56386 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5