3-methyl-1-(2-phenylethyl)piperidin-4-one

• ChemBase ID: 296480
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: CC1CN(CCC1=O)CCc1ccccc1
• Canonical SMILES: O=C1CCN(CC1C)CCc1ccccc1
• InChI: InChI=1S/C14H19NO/c1-12-11-15(10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
• InChIKey: FYNKVRCSKRJSSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-phenylethyl)piperidin-4-one
• IUPAC Traditional name: 3-methyl-1-(2-phenylethyl)piperidin-4-one
• Synonyms: 3-Methyl-1-(2-phenylethyl)-4-piperidone; 3-甲基-1-(2-苯乙基)-4-哌啶酮

Database IDs

• CAS Number: 129164-39-2
• MDL Number: MFCD01699280
• PubChem SID: 180682011
• PubChem CID: 580922

CALCULATED PROPERTIES

• Acid pKa: 17.884283
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9326968
• LogD (pH = 7.4): 2.4762478
• Log P: 2.7292533
• Molar Refractivity: 66.4056 cm^3
• Polarizability: 25.873665 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5295

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%