N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 475871
• Molecular Formular: C18H14FN3O2
• Molecular Mass: 323.3210632
• Monoisotopic Mass: 323.10700492
• SMILES: c1(C(=O)NC(c2ccc(cc2)F)c2ccncc2)c[nH]c(=O)cc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H14FN3O2/c19-15-4-1-12(2-5-15)17(13-7-9-20-10-8-13)22-18(24)14-3-6-16(23)21-11-14/h1-11,17H,(H,21,23)(H,22,24)
• InChIKey: ROUUDKGDCKBQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.584471
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1961069
• LogD (pH = 7.4): 1.3005779
• Log P: 1.302392
• Molar Refractivity: 87.7183 cm^3
• Polarizability: 32.787006 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.57
• LOG S: -0.74
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 4