3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase ID: 86142
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: [n+]1(cccc(c1)SCC(=O)N1CCC(C(=O)c2ccccc2)CC1)[O-]
• Canonical SMILES: [O-][n+]1cccc(c1)SCC(=O)N1CCC(CC1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c22-18(14-25-17-7-4-10-21(24)13-17)20-11-8-16(9-12-20)19(23)15-5-2-1-3-6-15/h1-7,10,13,16H,8-9,11-12,14H2
• InChIKey: HBKOAFZQGPJSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-{[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]sulfanyl}pyridin-1-ium-1-olate
• Synonyms: 3-{[2-(4-benzoylpiperidino)-2-oxoethyl]thio}pyridinium-1-olate

Database IDs

• MDL Number: MFCD00277315
• PubChem SID: 162073258
• PubChem CID: 2797735

CALCULATED PROPERTIES

• Acid pKa: 16.317905
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7580374
• LogD (pH = 7.4): 0.75804216
• Log P: 0.7580422
• Molar Refractivity: 100.3963 cm^3
• Polarizability: 37.80418 Å^3
• Polar Surface Area: 62.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true