N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide

• ChemBase ID: 627997
• Molecular Formular: C20H26N2O4S
• Molecular Mass: 390.49644
• Monoisotopic Mass: 390.16132832
• SMILES: c1(C(=O)N2CC(CNS(=O)(=O)Cc3ccccc3)CCC2)c(cc(o1)C)C
• Canonical SMILES: Cc1cc(c(o1)C(=O)N1CCCC(C1)CNS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N2O4S/c1-15-11-16(2)26-19(15)20(23)22-10-6-9-18(13-22)12-21-27(24,25)14-17-7-4-3-5-8-17/h3-5,7-8,11,18,21H,6,9-10,12-14H2,1-2H3
• InChIKey: YHNZWNBYOUYTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-1-phenylmethanesulfonamide
• Synonyms: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.609782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9483476
• LogD (pH = 7.4): 1.9481133
• Log P: 1.9483507
• Molar Refractivity: 105.3938 cm^3
• Polarizability: 40.65433 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.05
• LOG S: -4.68
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5