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

• ChemBase编号: 371724
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H19N3O4/c1-19-10-12(6-7-15(19)21)16(22)18-13-4-2-8-20(11-13)17(23)14-5-3-9-24-14/h3,5-7,9-10,13H,2,4,8,11H2,1H3,(H,18,22)
• InChIKey: KFPWDYWUBCPKNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.734066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28215113
• LogD (pH = 7.4): -0.28215027
• Log P: -0.28215024
• 摩尔折射率: 88.223 cm^3
• 极化性: 32.68434 Å^3
• 极化表面积: 82.86 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: 1
• Log P: -0.69
• LOG S: -2.32
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 3