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

• ChemBase ID: 315782
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCCc1ccc(F)cc1
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCCc1ccc(cc1)F)C1CCCCC1
• InChI: InChI=1S/C22H26FN3O3/c1-24-21(28)18-13-26(17-5-3-2-4-6-17)14-19(20(18)27)22(29)25-12-11-15-7-9-16(23)10-8-15/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,24,28)(H,25,29)
• InChIKey: UKTBGTJSSOWZFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6198592
• LogD (pH = 7.4): 2.6198595
• Log P: 2.6198595
• Molar Refractivity: 109.0957 cm^3
• Polarizability: 41.167503 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -6.89
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6