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

• ChemBase ID: 422166
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003404
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09179542
• LogD (pH = 7.4): 0.091701016
• Log P: 0.091796905
• Molar Refractivity: 93.5025 cm^3
• Polarizability: 34.51442 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -3.14
• Polar Surface Area: 95.41 Å^2
• Rotatable Bonds: 3