3-methyl-1-(oxolan-2-ylmethyl)piperidin-4-one

• ChemBase ID: 275517
• Molecular Formular: C11H19NO2
• Molecular Mass: 197.27406
• Monoisotopic Mass: 197.14157885
• SMILES: N1(CC(C(=O)CC1)C)CC1OCCC1
• Canonical SMILES: O=C1CCN(CC1C)CC1CCCO1
• InChI: InChI=1S/C11H19NO2/c1-9-7-12(5-4-11(9)13)8-10-3-2-6-14-10/h9-10H,2-8H2,1H3
• InChIKey: HDGVSLAEBSMFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(oxolan-2-ylmethyl)piperidin-4-one
• IUPAC Traditional name: 3-methyl-1-(oxolan-2-ylmethyl)piperidin-4-one
• Synonyms: 3-methyl-1-(oxolan-2-ylmethyl)piperidin-4-one

Database IDs

• MDL Number: MFCD14692389
• PubChem SID: 164331427
• PubChem CID: 54593713

CALCULATED PROPERTIES

• Acid pKa: 18.059893
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4329489
• LogD (pH = 7.4): 0.97102404
• Log P: 1.134708
• Molar Refractivity: 55.2927 cm^3
• Polarizability: 21.825024 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.944

Product Information

• Purity: 95%