4-{[(3-acetylphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 318283
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(=O)CC(C1)NCc1cc(C(=O)C)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H21FN2O2/c1-14(24)17-4-2-3-16(9-17)11-22-19-10-20(25)23(13-19)12-15-5-7-18(21)8-6-15/h2-9,19,22H,10-13H2,1H3
• InChIKey: HZJYOKAVKPSJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3-acetylphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-{[(3-acetylphenyl)methyl]amino}-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-[(3-acetylbenzyl)amino]-1-(4-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.060705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47060654
• LogD (pH = 7.4): 1.2457458
• Log P: 2.200065
• Molar Refractivity: 94.6386 cm^3
• Polarizability: 36.35889 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.96
• LOG S: -2.87
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6