N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide

• ChemBase ID: 828094
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: S(=O)(=O)(NCC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C19H22N2O4S/c1-26(24,25)20-12-18(22)21-10-4-7-17(13-21)19(23)16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,17,20H,4,7,10,12-13H2,1H3
• InChIKey: IMJIKWHBAKEEMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• IUPAC Traditional name: N-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide
• Synonyms: N-{2-[3-(2-naphthoyl)piperidin-1-yl]-2-oxoethyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.970274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.77954024
• LogD (pH = 7.4): 0.77851987
• Log P: 0.7795533
• Molar Refractivity: 99.159 cm^3
• Polarizability: 40.246037 Å^3
• Polar Surface Area: 83.55 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: 1.86
• LOG S: -3.52
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4