(1-methanesulfonylpiperidin-3-yl)methanamine

• ChemBase ID: 308587
• Molecular Formular: C7H16N2O2S
• Molecular Mass: 192.27914
• Monoisotopic Mass: 192.09324876
• SMILES: S(=O)(=O)(N1CC(CN)CCC1)C
• Canonical SMILES: NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H16N2O2S/c1-12(10,11)9-4-2-3-7(5-8)6-9/h7H,2-6,8H2,1H3
• InChIKey: LBPIQDBVEKSDQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methanesulfonylpiperidin-3-yl)methanamine
• IUPAC Traditional name: (1-methanesulfonylpiperidin-3-yl)methanamine
• Synonyms: 1-[1-(methylsulfonyl)-3-piperidinyl]methanamine

Database IDs

• CAS Number: 869371-29-9
• MDL Number: MFCD10016240

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.383819
• LogD (pH = 7.4): -3.6698642
• Log P: -1.3745621
• Molar Refractivity: 47.9613 cm^3
• Polarizability: 19.764751 Å^3
• Polar Surface Area: 63.4 Å^2