6-fluoro-8-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]quinoline

• ChemBase ID: 795190
• Molecular Formular: C20H19FN4O
• Molecular Mass: 350.3894632
• Monoisotopic Mass: 350.15428947
• SMILES: c1(c2cc(C(=O)N3CCN(CC3)C)ccn2)c2c(cc(c1)F)cccn2
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)c1cc(F)cc2c1nccc2
• InChI: InChI=1S/C20H19FN4O/c1-24-7-9-25(10-8-24)20(26)15-4-6-22-18(12-15)17-13-16(21)11-14-3-2-5-23-19(14)17/h2-6,11-13H,7-10H2,1H3
• InChIKey: CBLFROAQGGQRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-8-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]quinoline
• IUPAC Traditional name: 6-fluoro-8-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]quinoline
• Synonyms: 6-fluoro-8-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.95904547
• LogD (pH = 7.4): 2.145839
• Log P: 2.2341177
• Molar Refractivity: 97.7249 cm^3
• Polarizability: 39.50059 Å^3
• Polar Surface Area: 49.33 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: 0.14
• LOG S: -3.18
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2