1-(3-amino-4-methanesulfonylphenyl)piperidin-4-ol

• ChemBase ID: 49025
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(c1c(cc(N2CCC(CC2)O)cc1)N)C
• Canonical SMILES: OC1CCN(CC1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O3S/c1-18(16,17)12-3-2-9(8-11(12)13)14-6-4-10(15)5-7-14/h2-3,8,10,15H,4-7,13H2,1H3
• InChIKey: MBUBGUCGSALUCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-amino-4-methanesulfonylphenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(3-amino-4-methanesulfonylphenyl)piperidin-4-ol
• Synonyms: 1-[3-Amino-4-(methylsulfonyl)phenyl]-4-piperidinol

Database IDs

• MDL Number: MFCD13562248
• PubChem SID: 162053788
• PubChem CID: 53408252

CALCULATED PROPERTIES

• Acid pKa: 15.177851
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5899412
• LogD (pH = 7.4): -0.5892766
• Log P: -0.58926815
• Molar Refractivity: 72.9149 cm^3
• Polarizability: 27.71855 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false