1-methanesulfonyl-2-(piperidin-4-yl)azepane

• ChemBase ID: 273034
• Molecular Formular: C12H24N2O2S
• Molecular Mass: 260.39616
• Monoisotopic Mass: 260.15584902
• SMILES: S(=O)(=O)(N1C(C2CCNCC2)CCCCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCCCC1C1CCNCC1
• InChI: InChI=1S/C12H24N2O2S/c1-17(15,16)14-10-4-2-3-5-12(14)11-6-8-13-9-7-11/h11-13H,2-10H2,1H3
• InChIKey: QOPLSPCNCCZYOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-2-(piperidin-4-yl)azepane
• IUPAC Traditional name: 1-methanesulfonyl-2-(piperidin-4-yl)azepane
• Synonyms: 1-methanesulfonyl-2-(piperidin-4-yl)azepane

Database IDs

• MDL Number: MFCD18917242
• PubChem SID: 164328944
• PubChem CID: 54592722

CALCULATED PROPERTIES

• Molar Refractivity: 69.2479 cm^3
• Polarizability: 28.219318 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8500593
• LogD (pH = 7.4): -2.1817157
• Log P: 0.37116343

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.271

Product Information

• Purity: 95%