(3S)-3-(3-methanesulfonylphenyl)-1-propylpiperidine

• ChemBase ID: 128758
• Molecular Formular: C15H23NO2S
• Molecular Mass: 281.41362
• Monoisotopic Mass: 281.14494998
• SMILES: CCCN1CCC[C@H](C1)c1cc(ccc1)S(=O)(=O)C
• Canonical SMILES: CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1
• InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-(3-methanesulfonylphenyl)-1-propylpiperidine
• IUPAC Traditional name: (3S)-3-(3-methanesulfonylphenyl)-1-propylpiperidine
• Synonyms: OSU-6162

Database IDs

• CAS Number: 156907-84-5
• PubChem SID: 162223064
• PubChem CID: 9795741
• CHEMBL: 311730
• Wikipedia Title: OSU-6162

CALCULATED PROPERTIES

• Acid pKa: 19.697733
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45304558
• LogD (pH = 7.4): 2.001642
• Log P: 2.2589512
• Molar Refractivity: 79.9729 cm^3
• Polarizability: 31.75456 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true