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

• ChemBase ID: 494871
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: n1c(C(=O)N2CCN(CC2)C2CCOCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H22FN3O2/c20-16-3-1-2-14-4-5-17(21-18(14)16)19(24)23-10-8-22(9-11-23)15-6-12-25-13-7-15/h1-5,15H,6-13H2
• InChIKey: YQSVNFCCSLCIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[4-(oxan-4-yl)piperazine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[4-(oxan-4-yl)piperazine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24420437
• LogD (pH = 7.4): 1.4008108
• Log P: 1.7657509
• Molar Refractivity: 93.2211 cm^3
• Polarizability: 36.7748 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.58
• LOG S: -3.91
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 2