1-(4-fluoro-2-methanesulfonylphenyl)piperidine-4-carboxamide

• ChemBase ID: 22093
• Molecular Formular: C13H17FN2O3S
• Molecular Mass: 300.3490832
• Monoisotopic Mass: 300.09439163
• SMILES: c1(ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)N)F
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C13H17FN2O3S/c1-20(18,19)12-8-10(14)2-3-11(12)16-6-4-9(5-7-16)13(15)17/h2-3,8-9H,4-7H2,1H3,(H2,15,17)
• InChIKey: NESCEWNXAYDQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-fluoro-2-methanesulfonylphenyl)piperidine-4-carboxamide
• Synonyms: 1-[4-Fluoro-2-(methylsulphonyl)phenyl]piperidine-4-carboxamide; 1-[4-Fluoro-2-(methylsulfonyl)phenyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD08692469
• PubChem SID: 160985400
• PubChem CID: 26597564

CALCULATED PROPERTIES

• Acid pKa: 14.87448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33046573
• LogD (pH = 7.4): 0.33046818
• Log P: 0.33046818
• Molar Refractivity: 74.9107 cm^3
• Polarizability: 28.747017 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false