1-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-one

• ChemBase ID: 233460
• Molecular Formular: C14H19NO3S
• Molecular Mass: 281.37056
• Monoisotopic Mass: 281.10856447
• SMILES: S(=O)(=O)(N1CCC(CC1)C)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C14H19NO3S/c1-11-7-9-15(10-8-11)19(17,18)14-5-3-13(4-6-14)12(2)16/h3-6,11H,7-10H2,1-2H3
• InChIKey: GLTBDTPRRVISBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]ethanone
• Synonyms: 1-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}ethanone

Database IDs

• MDL Number: MFCD02573099
• PubChem SID: 164289370
• PubChem CID: 787667

CALCULATED PROPERTIES

• Acid pKa: 15.675828
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7216614
• LogD (pH = 7.4): 1.7216614
• Log P: 1.7216614
• Molar Refractivity: 75.1027 cm^3
• Polarizability: 29.666138 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 2.623

Product Information

• Purity: 95%