1-[(4-fluorophenyl)methyl]-4-(quinolin-2-yl)piperazin-2-one

• ChemBase ID: 782191
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: N1(c2nc3c(cc2)cccc3)CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H18FN3O/c21-17-8-5-15(6-9-17)13-24-12-11-23(14-20(24)25)19-10-7-16-3-1-2-4-18(16)22-19/h1-10H,11-14H2
• InChIKey: ZQLVZBYCKHUERK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-4-(quinolin-2-yl)piperazin-2-one
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-4-(quinolin-2-yl)piperazin-2-one
• Synonyms: 1-(4-fluorobenzyl)-4-(2-quinolinyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.464388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.259436
• LogD (pH = 7.4): 3.6394608
• Log P: 3.6474447
• Molar Refractivity: 95.2816 cm^3
• Polarizability: 37.003418 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.64
• LOG S: -4.75
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3