8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase ID: 750201
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C17H20FN3O3/c1-24-10-9-20-5-7-21(8-6-20)17(23)14-11-15(22)12-3-2-4-13(18)16(12)19-14/h2-4,11H,5-10H2,1H3,(H,19,22)
• InChIKey: NBJMDTBSOIPINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC Traditional name: 8-fluoro-2-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1H-quinolin-4-one
• Synonyms: 8-fluoro-2-{[4-(2-methoxyethyl)piperazin-1-yl]carbonyl}quinolin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.3255215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3978003
• LogD (pH = 7.4): 0.8036086
• Log P: 0.9313009
• Molar Refractivity: 91.2496 cm^3
• Polarizability: 33.221733 Å^3
• Polar Surface Area: 61.88 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 1.4
• LOG S: -2.83
• Polar Surface Area: 65.64 Å^2