N-[1-(furan-2-carbonyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 422166
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H21N3O4/c1-11-9-14(16(22)19-12(11)2)17(23)20-13-5-3-7-21(10-13)18(24)15-6-4-8-25-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: ULGCWCBRVUIJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(furan-2-carbonyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(2-furoyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.003404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09179542
• LogD (pH = 7.4): 0.091701016
• Log P: 0.091796905
• 摩尔折射率: 93.5025 cm^3
• 极化性: 34.51442 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.14
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 3