4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide

• ChemBase ID: 488377
• Molecular Formular: C17H24F2N2O3S
• Molecular Mass: 374.4458664
• Monoisotopic Mass: 374.14757008
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)CCCS(=O)(=O)N
• InChI: InChI=1S/C17H24F2N2O3S/c18-15-5-1-6-16(19)14(15)9-8-13-4-2-10-21(12-13)17(22)7-3-11-25(20,23)24/h1,5-6,13H,2-4,7-12H2,(H2,20,23,24)
• InChIKey: ZGHAQAMGIXDPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-4-oxobutane-1-sulfonamide
• Synonyms: 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.78469
• LogD (pH = 7.4): 1.7846713
• Log P: 1.7846906
• Molar Refractivity: 91.6887 cm^3
• Polarizability: 35.770477 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.94
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 7