1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 271607
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(c2ccc(C(=O)C)cc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C13H17NO2/c1-10(15)11-2-4-12(5-3-11)14-8-6-13(16)7-9-14/h2-5,13,16H,6-9H2,1H3
• InChIKey: QIRDRCRLHRQMQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethanone
• Synonyms: 1-[4-(4-hydroxypiperidin-1-yl)phenyl]ethan-1-one

Database IDs

• MDL Number: MFCD00023665
• PubChem SID: 164327517
• PubChem CID: 5122964

CALCULATED PROPERTIES

• Acid pKa: 15.160453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9533308
• LogD (pH = 7.4): 0.9569504
• Log P: 0.9569968
• Molar Refractivity: 64.6137 cm^3
• Polarizability: 24.29757 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.643

Product Information

• Purity: 95%