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

• ChemBase ID: 793218
• Molecular Formular: C25H32FN3O3
• Molecular Mass: 441.5382832
• Monoisotopic Mass: 441.24277012
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCc1c(F)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCCc1ccccc1F)C1CCCC1)C)C
• InChI: InChI=1S/C25H32FN3O3/c1-17(2)14-28(3)25(32)21-16-29(19-9-5-6-10-19)15-20(23(21)30)24(31)27-13-12-18-8-4-7-11-22(18)26/h4,7-8,11,15-17,19H,5-6,9-10,12-14H2,1-3H3,(H,27,31)
• InChIKey: XJBBMGKJHIFIHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-N5-[2-(2-fluorophenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclopentyl-N5-[2-(2-fluorophenyl)ethyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclopentyl-N'-[2-(2-fluorophenyl)ethyl]-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.85423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6432693
• LogD (pH = 7.4): 3.64327
• Log P: 3.64327
• Molar Refractivity: 123.1356 cm^3
• Polarizability: 46.67432 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.19
• LOG S: -6.92
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 7