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

• ChemBase ID: 371724
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.734066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28215113
• LogD (pH = 7.4): -0.28215027
• Log P: -0.28215024
• Molar Refractivity: 88.223 cm^3
• Polarizability: 32.68434 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.32
• Polar Surface Area: 84.55 Å^2
• Rotatable Bonds: 3