1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 240220
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: N1(C(=O)C)CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)C(=O)C
• InChI: InChI=1S/C8H15NO2/c1-7(11)9-4-2-3-8(5-9)6-10/h8,10H,2-6H2,1H3
• InChIKey: SPVDEFLVIBQUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
• Synonyms: 1-[3-(hydroxymethyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD11611229
• PubChem SID: 164296130
• PubChem CID: 11805026

CALCULATED PROPERTIES

• Acid pKa: 15.430629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7627205
• LogD (pH = 7.4): -0.76271915
• Log P: -0.76271915
• Molar Refractivity: 42.7028 cm^3
• Polarizability: 16.582787 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.487

Product Information

• Purity: 95%