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

• ChemBase ID: 683778
• Molecular Formular: C15H21F2N3O3S
• Molecular Mass: 361.4073464
• Monoisotopic Mass: 361.12716899
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H21F2N3O3S/c16-13-6-5-11(9-14(13)17)19-12-3-1-7-20(10-12)15(21)4-2-8-24(18,22)23/h5-6,9,12,19H,1-4,7-8,10H2,(H2,18,22,23)
• InChIKey: IWOVUKBAPJPIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2800928
• LogD (pH = 7.4): 0.28637373
• Log P: 0.28647387
• Molar Refractivity: 87.2721 cm^3
• Polarizability: 33.366726 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -2.92
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6