1-(3-hydroxypiperidin-1-yl)ethan-1-one

• ChemBase ID: 72179
• Molecular Formular: C7H13NO2
• Molecular Mass: 143.18362
• Monoisotopic Mass: 143.09462866
• SMILES: N1(C(=O)C)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C7H13NO2/c1-6(9)8-4-2-3-7(10)5-8/h7,10H,2-5H2,1H3
• InChIKey: HTFMTRPNNXNQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-hydroxypiperidin-1-yl)ethanone
• Synonyms: 1-Acetylpiperidin-3-ol; 1-acetyl-3-piperidinol

Database IDs

• CAS Number: 4045-27-6
• MDL Number: MFCD12179758
• PubChem SID: 162037312
• PubChem CID: 21897030

CALCULATED PROPERTIES

• Acid pKa: 14.867513
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8074737
• LogD (pH = 7.4): -0.80747366
• Log P: -0.80747366
• Molar Refractivity: 37.7628 cm^3
• Polarizability: 14.750852 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT