1-[4-(aminomethyl)benzenesulfonyl]piperidin-4-ol

• ChemBase ID: 258014
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(N1CCC(CC1)O)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)S(=O)(=O)N1CCC(CC1)O
• InChI: InChI=1S/C12H18N2O3S/c13-9-10-1-3-12(4-2-10)18(16,17)14-7-5-11(15)6-8-14/h1-4,11,15H,5-9,13H2
• InChIKey: SYPALRBQWMOMQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)benzenesulfonyl]piperidin-4-ol
• IUPAC Traditional name: 1-[4-(aminomethyl)benzenesulfonyl]piperidin-4-ol
• Synonyms: 1-{[4-(aminomethyl)phenyl]sulfonyl}piperidin-4-ol

Database IDs

• MDL Number: MFCD09736432
• PubChem SID: 164313924
• PubChem CID: 16789662

CALCULATED PROPERTIES

• Acid pKa: 15.174274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4916394
• LogD (pH = 7.4): -2.3885353
• Log P: -0.5295433
• Molar Refractivity: 70.207 cm^3
• Polarizability: 28.082836 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.605

Product Information

• Purity: 95%