4-{[(4-fluorophenyl)methyl]amino}-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase ID: 846900
• Molecular Formular: C20H23FN2O2
• Molecular Mass: 342.4072232
• Monoisotopic Mass: 342.17435621
• SMILES: N1(C(=O)CC(C1)NCc1ccc(F)cc1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H23FN2O2/c1-25-19-8-4-15(5-9-19)10-11-23-14-18(12-20(23)24)22-13-16-2-6-17(21)7-3-16/h2-9,18,22H,10-14H2,1H3
• InChIKey: QGTVIHWKCWBVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.016604645
• LogD (pH = 7.4): 1.7090046
• Log P: 2.7734072
• Molar Refractivity: 95.454 cm^3
• Polarizability: 36.983826 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -2.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6