N-(piperidin-3-ylmethyl)methanesulfonamide

• ChemBase ID: 257369
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(NCC1CNCCC1)C
• Canonical SMILES: CS(=O)(=O)NCC1CCCNC1
• InChI: InChI=1S/C7H16N2O2S/c1-12(10,11)9-6-7-3-2-4-8-5-7/h7-9H,2-6H2,1H3
• InChIKey: ITCJEUVIMIGZIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-3-ylmethyl)methanesulfonamide
• IUPAC Traditional name: N-(piperidin-3-ylmethyl)methanesulfonamide
• Synonyms: N-(piperidin-3-ylmethyl)methanesulfonamide

Database IDs

• MDL Number: MFCD05022405
• PubChem SID: 164313279
• PubChem CID: 4343050

CALCULATED PROPERTIES

• Acid pKa: 11.402051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3932385
• LogD (pH = 7.4): -3.8417473
• Log P: -1.4138128
• Molar Refractivity: 47.8392 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): -0.637

Product Information

• Purity: 95%