3-{1-[2-(4-tert-butylbenzenesulfonyl)ethyl]piperidin-2-yl}pyridine

• ChemBase ID: 189304
• Molecular Formular: C22H30N2O2S
• Molecular Mass: 386.5508
• Monoisotopic Mass: 386.20279921
• SMILES: S(=O)(=O)(CCN1C(c2cnccc2)CCCC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)C(C)(C)C)CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H30N2O2S/c1-22(2,3)19-9-11-20(12-10-19)27(25,26)16-15-24-14-5-4-8-21(24)18-7-6-13-23-17-18/h6-7,9-13,17,21H,4-5,8,14-16H2,1-3H3
• InChIKey: FSEOKQLHVDXJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4-tert-butylbenzenesulfonyl)ethyl]piperidin-2-yl}pyridine
• IUPAC Traditional name: 3-{1-[2-(4-tert-butylbenzenesulfonyl)ethyl]piperidin-2-yl}pyridine

Database IDs

• PubChem SID: 164245214
• PubChem CID: 3806500

CALCULATED PROPERTIES

• Acid pKa: 19.215212
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0037277
• LogD (pH = 7.4): 3.905815
• Log P: 3.9463782
• Molar Refractivity: 110.5179 cm^3
• Polarizability: 44.137497 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds