3-ethyl-1-methanesulfonylpiperidin-4-amine

• ChemBase ID: 284497
• Molecular Formular: C8H18N2O2S
• Molecular Mass: 206.30572
• Monoisotopic Mass: 206.10889883
• SMILES: S(=O)(=O)(N1CC(C(CC1)N)CC)C
• Canonical SMILES: CCC1CN(CCC1N)S(=O)(=O)C
• InChI: InChI=1S/C8H18N2O2S/c1-3-7-6-10(13(2,11)12)5-4-8(7)9/h7-8H,3-6,9H2,1-2H3
• InChIKey: BBRYFECEGOLZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-methanesulfonylpiperidin-4-amine
• IUPAC Traditional name: 3-ethyl-1-methanesulfonylpiperidin-4-amine
• Synonyms: 3-ethyl-1-methanesulfonylpiperidin-4-amine

Database IDs

• MDL Number: MFCD22378805
• PubChem SID: 180670028
• PubChem CID: 71873014

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9718566
• LogD (pH = 7.4): -3.428114
• Log P: -0.9528274
• Molar Refractivity: 52.2595 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.358

Product Information

• Purity: 95%