1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 506554
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCCCc1ccccc1
• Canonical SMILES: O=C(c1cccn(c1=O)C)NCCCCc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-19-13-7-11-15(17(19)21)16(20)18-12-6-5-10-14-8-3-2-4-9-14/h2-4,7-9,11,13H,5-6,10,12H2,1H3,(H,18,20)
• InChIKey: BCYWEVUBTODOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-2-oxo-N-(4-phenylbutyl)pyridine-3-carboxamide
• Synonyms: 1-methyl-2-oxo-N-(4-phenylbutyl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.562797
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.146786
• LogD (pH = 7.4): 2.1467862
• Log P: 2.1467862
• Molar Refractivity: 84.3048 cm^3
• Polarizability: 31.713715 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.67
• LOG S: -2.7
• Polar Surface Area: 51.1 Å^2
• Rotatable Bonds: 6