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

• ChemBase ID: 641222
• Molecular Formular: C20H15F2N3O2
• Molecular Mass: 367.3488064
• Monoisotopic Mass: 367.11323318
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H15F2N3O2/c21-14-5-1-4-13(11-14)18-19(26)23-9-10-25(18)20(27)16-8-7-12-3-2-6-15(22)17(12)24-16/h1-8,11,18H,9-10H2,(H,23,26)
• InChIKey: VWWMLUBJZAFRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.527607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7597682
• LogD (pH = 7.4): 2.7597654
• Log P: 2.7597682
• Molar Refractivity: 94.1043 cm^3
• Polarizability: 36.567562 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.59
• LOG S: -2.38
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2