1-[3-amino-4-(ethanesulfonyl)phenyl]piperidin-4-ol

• ChemBase ID: 49054
• Molecular Formular: C13H20N2O3S
• Molecular Mass: 284.3745
• Monoisotopic Mass: 284.11946351
• SMILES: S(=O)(=O)(c1c(cc(N2CCC(CC2)O)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCC(CC1)O
• InChI: InChI=1S/C13H20N2O3S/c1-2-19(17,18)13-4-3-10(9-12(13)14)15-7-5-11(16)6-8-15/h3-4,9,11,16H,2,5-8,14H2,1H3
• InChIKey: OAQTXJUQBKLHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562277
• PubChem SID: 162053817
• PubChem CID: 53408250

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08092843
• LogD (pH = 7.4): -0.08027926
• Log P: -0.08027097
• Molar Refractivity: 77.5805 cm^3
• Polarizability: 29.552246 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false