1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-one

• ChemBase ID: 12346
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: N1(CCC(=O)CC1)Cc1c(cccc1OC)OC
• Canonical SMILES: COc1cccc(c1CN1CCC(=O)CC1)OC
• InChI: InChI=1S/C14H19NO3/c1-17-13-4-3-5-14(18-2)12(13)10-15-8-6-11(16)7-9-15/h3-5H,6-10H2,1-2H3
• InChIKey: RIMZATUVLVIXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-one
• Synonyms: 1-(2,6-Dimethoxybenzyl)piperidin-4-one

Database IDs

• CAS Number: 397244-87-0
• MDL Number: MFCD01319276
• PubChem SID: 160975653
• PubChem CID: 2761131

CALCULATED PROPERTIES

• Acid pKa: 17.988726
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2682471
• LogD (pH = 7.4): 1.5765005
• Log P: 1.5822634
• Molar Refractivity: 70.0025 cm^3
• Polarizability: 27.279285 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-87°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false