2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethanesulfonyl]pyridin-1-ium-1-olate

• ChemBase ID: 86143
• Molecular Formular: C19H20N2O5S
• Molecular Mass: 388.4375
• Monoisotopic Mass: 388.10929275
• SMILES: S(=O)(=O)(c1[n+](cccc1)[O-])CC(=O)N1CCC(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)c1ccccc1)CS(=O)(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C19H20N2O5S/c22-17(14-27(25,26)18-8-4-5-11-21(18)24)20-12-9-16(10-13-20)19(23)15-6-2-1-3-7-15/h1-8,11,16H,9-10,12-14H2
• InChIKey: FWOWXCGGDWGSNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethanesulfonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethanesulfonyl]pyridin-1-ium-1-olate
• Synonyms: 2-{[2-(4-benzoylpiperidino)-2-oxoethyl]sulphonyl}pyridinium-1-olate

Database IDs

• MDL Number: MFCD01764751
• PubChem SID: 162073259
• PubChem CID: 2797737

CALCULATED PROPERTIES

• Acid pKa: 8.76966
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.34468013
• LogD (pH = 7.4): 0.3267827
• Log P: 0.34491315
• Molar Refractivity: 100.4662 cm^3
• Polarizability: 38.958923 Å^3
• Polar Surface Area: 96.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true