4-(3-benzoylpiperidine-1-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 382833
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O4S/c20-26(24,25)17-10-8-15(9-11-17)19(23)21-12-4-7-16(13-21)18(22)14-5-2-1-3-6-14/h1-3,5-6,8-11,16H,4,7,12-13H2,(H2,20,24,25)
• InChIKey: TWYIMQOFVZOQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzoylpiperidine-1-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-(3-benzoylpiperidine-1-carbonyl)benzenesulfonamide
• Synonyms: 4-[(3-benzoyl-1-piperidinyl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8605123
• LogD (pH = 7.4): 1.8594279
• Log P: 1.8605262
• Molar Refractivity: 99.1327 cm^3
• Polarizability: 38.42305 Å^3
• Polar Surface Area: 97.54 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: 0.92
• LOG S: -2.7
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 4