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

• ChemBase编号: 585433
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCCC1CCCN(C1)C
• InChI: InChI=1S/C18H29N3O2/c1-5-16-13(2)11-15(18(23)21(16)4)17(22)19-9-8-14-7-6-10-20(3)12-14/h11,14H,5-10,12H2,1-4H3,(H,19,22)
• InChIKey: CWJPALMGQFIBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-ethyl-1,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxopyridine-3-carboxamide
• 别名: 6-ethyl-1,5-dimethyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.67686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2141356
• LogD (pH = 7.4): -0.8568179
• Log P: 1.1444464
• 摩尔折射率: 95.2304 cm^3
• 极化性: 35.884163 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.53
• LOG S: -2.84
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5