4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 659090
• Molecular Formular: C18H19FN2O
• Molecular Mass: 298.3546632
• Monoisotopic Mass: 298.14814146
• SMILES: N1(C(=O)CC(C1)NCc1ccccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CC(CC1=O)NCc1ccccc1
• InChI: InChI=1S/C18H19FN2O/c19-16-8-6-15(7-9-16)12-21-13-17(10-18(21)22)20-11-14-4-2-1-3-5-14/h1-9,17,20H,10-13H2
• InChIKey: LSWMQNMDUSYDRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 4-(benzylamino)-1-[(4-fluorophenyl)methyl]pyrrolidin-2-one
• Synonyms: 4-(benzylamino)-1-(4-fluorobenzyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23270491
• LogD (pH = 7.4): 1.4026177
• Log P: 2.6424174
• Molar Refractivity: 84.2358 cm^3
• Polarizability: 32.62036 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.52
• LOG S: -2.67
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5