3-(methylamino)-1-phenylpiperidin-2-one

• ChemBase ID: 275433
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)C(NC)CCC1)c1ccccc1
• Canonical SMILES: CNC1CCCN(C1=O)c1ccccc1
• InChI: InChI=1S/C12H16N2O/c1-13-11-8-5-9-14(12(11)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3
• InChIKey: PVGKKAFLCYRCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-phenylpiperidin-2-one
• IUPAC Traditional name: 3-(methylamino)-1-phenylpiperidin-2-one
• Synonyms: 3-(methylamino)-1-phenylpiperidin-2-one

Database IDs

• MDL Number: MFCD18917354
• PubChem SID: 164331343
• PubChem CID: 54593680

CALCULATED PROPERTIES

• Acid pKa: 18.13592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7090052
• LogD (pH = 7.4): -0.098155126
• Log P: 1.2012266
• Molar Refractivity: 59.4575 cm^3
• Polarizability: 23.373373 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.956

Product Information

• Purity: 95%