3-(2-hydroxyethyl)-1-methylpiperidin-4-one

• ChemBase ID: 306898
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1(=O)C(CN(CC1)C)CCO
• Canonical SMILES: CN1CC(CCO)C(=O)CC1
• InChI: InChI=1S/C8H15NO2/c1-9-4-2-8(11)7(6-9)3-5-10/h7,10H,2-6H2,1H3
• InChIKey: HJYNMCPPXMFGLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1-methylpiperidin-4-one
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1-methylpiperidin-4-one
• Synonyms: 3-(2-hydroxyethyl)-1-methylpiperidin-4-one

Database IDs

• CAS Number: 1177357-31-1
• MDL Number: MFCD09864259

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5544745
• LogD (pH = 7.4): -0.36509493
• Log P: -0.27599087
• Molar Refractivity: 43.5677 cm^3
• Polarizability: 16.962578 Å^3
• Polar Surface Area: 40.54 Å^2