2-chloro-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridine

• ChemBase ID: 62633
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: S(=O)(=O)(N1CCC(Cc2cnc(Cl)cc2)CC1)C
• Canonical SMILES: Clc1ccc(cn1)CC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-18(16,17)15-6-4-10(5-7-15)8-11-2-3-12(13)14-9-11/h2-3,9-10H,4-8H2,1H3
• InChIKey: HVQVUXDXDQMJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridine
• IUPAC Traditional name: 2-chloro-5-[(1-methanesulfonylpiperidin-4-yl)methyl]pyridine
• Synonyms: 2-Chloro-5-(1-methanesulfonyl-piperidin-4-ylmethyl)-pyridine

Database IDs

• MDL Number: MFCD19691542
• PubChem SID: 162028372
• PubChem CID: 66509876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2343702
• LogD (pH = 7.4): 1.2344095
• Log P: 1.2344099
• Molar Refractivity: 72.9561 cm^3
• Polarizability: 28.801706 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