3-[1-(4-methylbenzenesulfonyl)piperidin-2-yl]pyridine

• ChemBase ID: 189800
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: S(=O)(=O)(N1C(c2cnccc2)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H20N2O2S/c1-14-7-9-16(10-8-14)22(20,21)19-12-3-2-6-17(19)15-5-4-11-18-13-15/h4-5,7-11,13,17H,2-3,6,12H2,1H3
• InChIKey: MIIOCWLCCUPFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methylbenzenesulfonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(4-methylbenzenesulfonyl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164245710
• PubChem CID: 2816268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8892307
• LogD (pH = 7.4): 2.9560437
• Log P: 2.956984
• Molar Refractivity: 87.3184 cm^3
• Polarizability: 34.53216 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds