1-methanesulfonyl-4-(piperidin-4-yl)piperidine

• ChemBase ID: 34144
• Molecular Formular: C11H22N2O2S
• Molecular Mass: 246.36958
• Monoisotopic Mass: 246.14019895
• SMILES: C1(CCNCC1)C1CCN(CC1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)N1CCC(CC1)C1CCNCC1
• InChI: InChI=1S/C11H22N2O2S/c1-16(14,15)13-8-4-11(5-9-13)10-2-6-12-7-3-10/h10-12H,2-9H2,1H3
• InChIKey: XDTFJXHQMGHGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methanesulfonyl-4-(piperidin-4-yl)piperidine
• IUPAC Traditional name: 1-methanesulfonyl-4-(piperidin-4-yl)piperidine
• Synonyms: 1-(Methylsulfonyl)-4,4'-bipiperidine

Database IDs

• MDL Number: MFCD06740340
• PubChem SID: 160997451
• PubChem CID: 4778260

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5904372
• LogD (pH = 7.4): -3.1335878
• Log P: -0.35886863
• Molar Refractivity: 64.9307 cm^3
• Polarizability: 26.38249 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false