1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase ID: 765791
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc(C)c([nH]c1=O)C)NCc1ccco1
• InChI: InChI=1S/C19H23N3O4/c1-12-10-16(18(24)21-13(12)2)19(25)22-7-5-14(6-8-22)17(23)20-11-15-4-3-9-26-15/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: PYGIQYXXDHKQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(5,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• Synonyms: 1-[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-N-(2-furylmethyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.001114
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.03548949
• LogD (pH = 7.4): -0.035584047
• Log P: -0.03548765
• Molar Refractivity: 97.9406 cm^3
• Polarizability: 36.546074 Å^3
• Polar Surface Area: 91.65 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: -0.12
• LOG S: -3.01
• Polar Surface Area: 95.41 Å^2