4-oxo-4-[3-(2-phenylacetyl)piperidin-1-yl]butane-1-sulfonamide

• ChemBase ID: 847219
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCCS(=O)(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O4S/c18-24(22,23)11-5-9-17(21)19-10-4-8-15(13-19)16(20)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H2,18,22,23)
• InChIKey: RYNGZCLCQPRPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[3-(2-phenylacetyl)piperidin-1-yl]butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-[3-(2-phenylacetyl)piperidin-1-yl]butane-1-sulfonamide
• Synonyms: 4-oxo-4-[3-(phenylacetyl)-1-piperidinyl]-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6539895
• LogD (pH = 7.4): 0.65397066
• Log P: 0.6539899
• Molar Refractivity: 91.8462 cm^3
• Polarizability: 36.481148 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.25
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 7