4-phenyl-1-(piperidin-4-yl)pyrrolidin-2-one

• ChemBase ID: 805363
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)CC(C1)c1ccccc1)C1CCNCC1
• Canonical SMILES: O=C1CC(CN1C1CCNCC1)c1ccccc1
• InChI: InChI=1S/C15H20N2O/c18-15-10-13(12-4-2-1-3-5-12)11-17(15)14-6-8-16-9-7-14/h1-5,13-14,16H,6-11H2
• InChIKey: CCEIOTSUSGUFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(piperidin-4-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-phenyl-1-(piperidin-4-yl)pyrrolidin-2-one
• Synonyms: 4-PHENYL-1-PIPERIDIN-4-YL-PYRROLIDIN-2-ONE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4335632
• LogD (pH = 7.4): -1.7486659
• Log P: 0.7866018
• Molar Refractivity: 71.8776 cm^3
• Polarizability: 28.184011 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%