N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 858170
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)NCc1cc(F)ccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O3/c1-25-22(29)19-14-27(11-10-16-6-3-2-4-7-16)15-20(21(19)28)23(30)26-13-17-8-5-9-18(24)12-17/h2-9,12,14-15H,10-11,13H2,1H3,(H,25,29)(H,26,30)
• InChIKey: ZLCKEDCGHKUHFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[(3-fluorophenyl)methyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• Synonyms: N-(3-fluorobenzyl)-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.357327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5450618
• LogD (pH = 7.4): 2.545062
• Log P: 2.545062
• Molar Refractivity: 112.6941 cm^3
• Polarizability: 42.186787 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.53
• LOG S: -6.74
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7