6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 590224
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(=O)[nH]c(c2)CC)CC1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H21N3O4S/c1-3-11-8-10(9-13(18)15-11)14(19)16-12-4-6-17(7-5-12)22(2,20)21/h8-9,12H,3-7H2,1-2H3,(H,15,18)(H,16,19)
• InChIKey: DEQURHWBBAZDOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(1-methanesulfonylpiperidin-4-yl)-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-N-[1-(methylsulfonyl)piperidin-4-yl]-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.93802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.658019
• LogD (pH = 7.4): -1.6581279
• Log P: -1.6580164
• Molar Refractivity: 84.4298 cm^3
• Polarizability: 32.393135 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.54
• LOG S: -2.44
• Polar Surface Area: 99.34 Å^2
• Rotatable Bonds: 3