8-fluoro-2-[4-(4-methoxybutyl)piperazine-1-carbonyl]quinoline

• ChemBase ID: 765441
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: n1c(C(=O)N2CCN(CC2)CCCCOC)ccc2c1c(F)ccc2
• Canonical SMILES: COCCCCN1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O2/c1-25-14-3-2-9-22-10-12-23(13-11-22)19(24)17-8-7-15-5-4-6-16(20)18(15)21-17/h4-8H,2-3,9-14H2,1H3
• InChIKey: YFLJEHPCOGOYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[4-(4-methoxybutyl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[4-(4-methoxybutyl)piperazine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[4-(4-methoxybutyl)piperazin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5954298
• LogD (pH = 7.4): 2.1070266
• Log P: 2.3349116
• Molar Refractivity: 95.2991 cm^3
• Polarizability: 37.50054 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -2.79
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6