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

• ChemBase ID: 793300
• Molecular Formular: C17H17FN2O
• Molecular Mass: 284.3280832
• Monoisotopic Mass: 284.13249139
• SMILES: N1(C(=O)CCC1)c1cc(NCc2ccc(F)cc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C17H17FN2O/c18-14-8-6-13(7-9-14)12-19-15-3-1-4-16(11-15)20-10-2-5-17(20)21/h1,3-4,6-9,11,19H,2,5,10,12H2
• InChIKey: ZUJRDVDVLOEAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6373258
• LogD (pH = 7.4): 2.6419196
• Log P: 2.6419785
• Molar Refractivity: 81.955 cm^3
• Polarizability: 30.384619 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 1
• Log P: 3.19
• LOG S: -4.0
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4