1-(propane-1-sulfonyl)piperidin-4-amine

• ChemBase ID: 257649
• Molecular Formular: C8H18N2O2S
• Molecular Mass: 206.30572
• Monoisotopic Mass: 206.10889883
• SMILES: S(=O)(=O)(N1CCC(CC1)N)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)N
• InChI: InChI=1S/C8H18N2O2S/c1-2-7-13(11,12)10-5-3-8(9)4-6-10/h8H,2-7,9H2,1H3
• InChIKey: BTFUADDIXCATTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)piperidin-4-amine
• IUPAC Traditional name: 1-(propane-1-sulfonyl)piperidin-4-amine
• Synonyms: 1-(propylsulfonyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD09046484
• PubChem SID: 164313559
• PubChem CID: 16774109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8629582
• LogD (pH = 7.4): -3.2926342
• Log P: -0.8452
• Molar Refractivity: 52.6385 cm^3
• Polarizability: 21.597046 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -0.348

Product Information

• Purity: 95%