1-benzyl-N3-[2-(4-fluorophenyl)ethyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 827560
• Molecular Formular: C25H26FN3O3
• Molecular Mass: 435.4906432
• Monoisotopic Mass: 435.19581993
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1ccc(F)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H26FN3O3/c1-17(2)28-25(32)22-16-29(14-19-6-4-3-5-7-19)15-21(23(22)30)24(31)27-13-12-18-8-10-20(26)11-9-18/h3-11,15-17H,12-14H2,1-2H3,(H,27,31)(H,28,32)
• InChIKey: QDIIDSSMUTXZJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-[2-(4-fluorophenyl)ethyl]-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-[2-(4-fluorophenyl)ethyl]-N5-isopropyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-[2-(4-fluorophenyl)ethyl]-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.604115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3184447
• LogD (pH = 7.4): 3.318445
• Log P: 3.318445
• Molar Refractivity: 121.8615 cm^3
• Polarizability: 45.936054 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -7.42
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 7