6-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxo-N-(2-phenylethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 738676
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-3-21-15-20(16-22(27)24-21)23(28)26(14-11-18-7-5-4-6-8-18)17-19-9-12-25(2)13-10-19/h4-8,15-16,19H,3,9-14,17H2,1-2H3,(H,24,27)
• InChIKey: BYEVBLULFLQEGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.942417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8592591
• LogD (pH = 7.4): 0.75527483
• Log P: 2.2384257
• 摩尔折射率: 115.6399 cm^3
• 极化性: 43.643692 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.12
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7