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

• ChemBase ID: 193997
• Molecular Formular: C17H20N2O3S
• Molecular Mass: 332.4173
• Monoisotopic Mass: 332.11946351
• SMILES: S(=O)(=O)(N1C(c2cnccc2)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H20N2O3S/c1-22-15-7-9-16(10-8-15)23(20,21)19-12-3-2-6-17(19)14-5-4-11-18-13-14/h4-5,7-11,13,17H,2-3,6,12H2,1H3
• InChIKey: MGYOYKLFKUOBCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249907
• PubChem CID: 3152500

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.218138
• LogD (pH = 7.4): 2.2849512
• Log P: 2.2858913
• Molar Refractivity: 88.7404 cm^3
• Polarizability: 35.29258 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds