N-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide

• ChemBase ID: 733499
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S(=O)(=O)(NCC1CN(C(=O)c2occc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C18H22N2O5S/c1-24-15-6-8-16(9-7-15)26(22,23)19-12-14-4-2-10-20(13-14)18(21)17-5-3-11-25-17/h3,5-9,11,14,19H,2,4,10,12-13H2,1H3
• InChIKey: IPIHIZGVXIFFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzene-1-sulfonamide
• IUPAC Traditional name: N-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-4-methoxybenzenesulfonamide
• Synonyms: N-{[1-(2-furoyl)-3-piperidinyl]methyl}-4-methoxybenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.452609
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3155562
• LogD (pH = 7.4): 1.3152198
• Log P: 1.3155605
• Molar Refractivity: 97.0787 cm^3
• Polarizability: 37.811455 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.47
• LOG S: -3.66
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 4