7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline

• ChemBase ID: 379348
• Molecular Formular: C19H16FN3O
• Molecular Mass: 321.3482432
• Monoisotopic Mass: 321.12774037
• SMILES: N1(C(=O)c2c3c(nc(c2)C)cc(cc3)F)CC(C1)c1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C19H16FN3O/c1-12-8-17(16-3-2-15(20)9-18(16)22-12)19(24)23-10-14(11-23)13-4-6-21-7-5-13/h2-9,14H,10-11H2,1H3
• InChIKey: BZBZQIMJTWXXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-[3-(pyridin-4-yl)azetidine-1-carbonyl]quinoline
• Synonyms: 7-fluoro-2-methyl-4-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8713807
• LogD (pH = 7.4): 1.9851388
• Log P: 1.9868549
• Molar Refractivity: 88.9099 cm^3
• Polarizability: 34.677994 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.21
• LOG S: -1.28
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2