N-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 745486
• Molecular Formular: C17H22N2O3S
• Molecular Mass: 334.43318
• Monoisotopic Mass: 334.13511357
• SMILES: S(=O)(=O)(NC1CCN(Cc2cc(c3occc3)ccc2)CC1)C
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C17H22N2O3S/c1-23(20,21)18-16-7-9-19(10-8-16)13-14-4-2-5-15(12-14)17-6-3-11-22-17/h2-6,11-12,16,18H,7-10,13H2,1H3
• InChIKey: SOLHRUNCAFLVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-{1-[3-(2-furyl)benzyl]-4-piperidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.532296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1087995
• LogD (pH = 7.4): 0.6167606
• Log P: 1.1471778
• Molar Refractivity: 90.5544 cm^3
• Polarizability: 37.135204 Å^3
• Polar Surface Area: 62.55 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: 2.14
• LOG S: -2.46
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 4