1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide

• ChemBase ID: 22471
• Molecular Formular: C14H19FN2O3S
• Molecular Mass: 314.3756632
• Monoisotopic Mass: 314.1100417
• SMILES: N1(CCC(CC1)C(=O)N)c1c(cc(c(c1)C)F)S(=O)(=O)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1cc(C)c(cc1S(=O)(=O)C)F
• InChI: InChI=1S/C14H19FN2O3S/c1-9-7-12(13(8-11(9)15)21(2,19)20)17-5-3-10(4-6-17)14(16)18/h7-8,10H,3-6H2,1-2H3,(H2,16,18)
• InChIKey: QMKNLAWLBTYYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-fluoro-2-methanesulfonyl-5-methylphenyl)piperidine-4-carboxamide
• Synonyms: 1-[(4-Fluoro-5-methyl-2-methylsulfonyl)phenyl]-piperidine-4-carboxamide; 1-[4-Fluoro-5-methyl-2-(methylsulphonyl)phenyl]piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD09264539
• PubChem SID: 160985778
• PubChem CID: 26598067

CALCULATED PROPERTIES

• Acid pKa: 15.007726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84388524
• LogD (pH = 7.4): 0.84388953
• Log P: 0.8438896
• Molar Refractivity: 79.9519 cm^3
• Polarizability: 30.500782 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 217 oC de; 214-217(dec.)°C

Safety Information

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