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

• ChemBase ID: 788476
• Molecular Formular: C21H33N3O4
• Molecular Mass: 391.50442
• Monoisotopic Mass: 391.24710655
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC(O)CC)C(=O)NC1CCCCC1
• Canonical SMILES: CCC(CNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCC1)O
• InChI: InChI=1S/C21H33N3O4/c1-4-16(25)10-22-20(27)17-12-24(11-14(2)3)13-18(19(17)26)21(28)23-15-8-6-5-7-9-15/h12-16,25H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: CIZXVLIAWUUKCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6227865
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.9573212
• 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: -5.77
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6