6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 761113
• Molecular Formular: C17H27N3O4S
• Molecular Mass: 369.47898
• Monoisotopic Mass: 369.17222736
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NCC1CN(S(=O)(=O)C)CCC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N3O4S/c1-5-15-12(2)9-14(17(22)19(15)3)16(21)18-10-13-7-6-8-20(11-13)25(4,23)24/h9,13H,5-8,10-11H2,1-4H3,(H,18,21)
• InChIKey: NXWVTRPSWPTZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-ethyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1,5-dimethyl-2-oxopyridine-3-carboxamide
• Synonyms: 6-ethyl-1,5-dimethyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.119448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53663284
• LogD (pH = 7.4): -0.53663236
• Log P: -0.53663236
• Molar Refractivity: 98.4028 cm^3
• Polarizability: 37.883564 Å^3
• Polar Surface Area: 86.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.43
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4