1-(3-fluorobenzenesulfonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 317149
• Molecular Formular: C19H20FNO3S2
• Molecular Mass: 393.4954032
• Monoisotopic Mass: 393.08686373
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(SC)cc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H20FNO3S2/c1-25-17-9-7-14(8-10-17)19(22)15-4-3-11-21(13-15)26(23,24)18-6-2-5-16(20)12-18/h2,5-10,12,15H,3-4,11,13H2,1H3
• InChIKey: YZYDHDLCRHFWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorobenzenesulfonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(3-fluorobenzenesulfonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(3-fluorophenyl)sulfonyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.240746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7808049
• LogD (pH = 7.4): 3.7808049
• Log P: 3.7808049
• Molar Refractivity: 103.0296 cm^3
• Polarizability: 40.13399 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.32
• LOG S: -4.37
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3