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

• ChemBase ID: 841638
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC1(O)CCCCC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NCC1(O)CCCCC1)C
• InChI: InChI=1S/C24H31N3O4/c1-17(2)26-23(30)20-15-27(13-18-9-5-3-6-10-18)14-19(21(20)28)22(29)25-16-24(31)11-7-4-8-12-24/h3,5-6,9-10,14-15,17,31H,4,7-8,11-13,16H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: OMBZWXAIQPMBCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27777
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1955454
• LogD (pH = 7.4): 2.195546
• Log P: 2.195546
• Molar Refractivity: 119.4736 cm^3
• Polarizability: 45.78781 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.19
• LOG S: -6.77
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 6