7-fluoro-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 700074
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C21H18FN3O3/c1-13-2-5-15(6-3-13)25-9-8-24(12-20(25)27)21(28)17-11-19(26)23-18-10-14(22)4-7-16(17)18/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)
• InChIKey: LTBPMBFMADGQEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-2-one
• Synonyms: 7-fluoro-4-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.967675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9895885
• LogD (pH = 7.4): 1.9895875
• Log P: 1.9895887
• Molar Refractivity: 103.6604 cm^3
• Polarizability: 38.084885 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -3.72
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2