N-[1-(benzenesulfonyl)piperidin-4-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 633097
• Molecular Formular: C19H23N3O4S
• Molecular Mass: 389.46862
• Monoisotopic Mass: 389.14092723
• SMILES: S(=O)(=O)(N1CCC(NC(=O)c2cc(=O)n(cc2)CC)CC1)c1ccccc1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)NC1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H23N3O4S/c1-2-21-11-8-15(14-18(21)23)19(24)20-16-9-12-22(13-10-16)27(25,26)17-6-4-3-5-7-17/h3-8,11,14,16H,2,9-10,12-13H2,1H3,(H,20,24)
• InChIKey: PPLJXNRJRMQEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(benzenesulfonyl)piperidin-4-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[1-(benzenesulfonyl)piperidin-4-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• Synonyms: 1-ethyl-2-oxo-N-[1-(phenylsulfonyl)piperidin-4-yl]-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.889938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31239772
• LogD (pH = 7.4): 0.3123986
• Log P: 0.3123986
• Molar Refractivity: 103.881 cm^3
• Polarizability: 40.053593 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: 0.9
• LOG S: -2.81
• Polar Surface Area: 88.48 Å^2
• Rotatable Bonds: 4