N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 669888
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1c(C)cc(n(c1=O)C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C16H24N2O3/c1-11-9-12(2)18(3)15(20)13(11)14(19)17-10-16(21)7-5-4-6-8-16/h9,21H,4-8,10H2,1-3H3,(H,17,19)
• InChIKey: QKRMCIBEXGGZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxopyridine-3-carboxamide
• Synonyms: N-[(1-hydroxycyclohexyl)methyl]-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.356897
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7228853
• LogD (pH = 7.4): 0.72288567
• Log P: 0.7228857
• Molar Refractivity: 83.0324 cm^3
• Polarizability: 31.307533 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.84
• LOG S: -2.05
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3