3-benzyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-2-one

• ChemBase ID: 360268
• Molecular Formular: C21H18FN3O2
• Molecular Mass: 363.3849232
• Monoisotopic Mass: 363.13830505
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCNC(=O)C1Cc1ccccc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H18FN3O2/c22-16-8-4-7-15-9-10-17(24-19(15)16)21(27)25-12-11-23-20(26)18(25)13-14-5-2-1-3-6-14/h1-10,18H,11-13H2,(H,23,26)
• InChIKey: RGQRDQYAVHPYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-benzyl-4-(8-fluoroquinoline-2-carbonyl)piperazin-2-one
• Synonyms: 3-benzyl-4-[(8-fluoro-2-quinolinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.35217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9057276
• LogD (pH = 7.4): 2.9057271
• Log P: 2.9057276
• Molar Refractivity: 98.6429 cm^3
• Polarizability: 38.71788 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.61
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3