3-bromo-5-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine

• ChemBase ID: 62700
• Molecular Formular: C12H17BrN2O2S
• Molecular Mass: 333.24458
• Monoisotopic Mass: 332.01941079
• SMILES: S(=O)(=O)(N1CC(Cc2cc(Br)cnc2)CCC1)C
• Canonical SMILES: Brc1cncc(c1)CC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C12H17BrN2O2S/c1-18(16,17)15-4-2-3-10(9-15)5-11-6-12(13)8-14-7-11/h6-8,10H,2-5,9H2,1H3
• InChIKey: SOFYLIWRBMELKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine
• IUPAC Traditional name: 3-bromo-5-[(1-methanesulfonylpiperidin-3-yl)methyl]pyridine
• Synonyms: 3-Bromo-5-(1-methanesulfonyl-piperidin-3-ylmethyl)-pyridine

Database IDs

• MDL Number: MFCD19691571
• PubChem SID: 162028439
• PubChem CID: 66509838

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2546673
• LogD (pH = 7.4): 1.2568663
• Log P: 1.2568944
• Molar Refractivity: 74.6358 cm^3
• Polarizability: 29.76896 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false