1-cyclohexyl-N3-(2-hydroxybutyl)-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 633296
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)NCC(O)CC
• Canonical SMILES: CCC(CNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1)O
• InChI: InChI=1S/C21H33N3O4/c1-4-16(25)11-23-21(28)18-13-24(15-8-6-5-7-9-15)12-17(19(18)26)20(27)22-10-14(2)3/h12-16,25H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: OZJDLJNMSUQWSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N3-(2-hydroxybutyl)-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-cyclohexyl-N3-(2-hydroxybutyl)-N5-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-cyclohexyl-N-(2-hydroxybutyl)-N'-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9573213
• LogD (pH = 7.4): 1.9573218
• Log P: 1.9573218
• Molar Refractivity: 108.491 cm^3
• Polarizability: 41.73602 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.09
• LOG S: -6.1
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6