4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline

• ChemBase ID: 399854
• Molecular Formular: C18H14F3N3
• Molecular Mass: 329.3190696
• Monoisotopic Mass: 329.11398212
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)CC(C1)c1ccncc1
• Canonical SMILES: FC(c1cccc2c1nccc2N1CC(C1)c1ccncc1)(F)F
• InChI: InChI=1S/C18H14F3N3/c19-18(20,21)15-3-1-2-14-16(6-9-23-17(14)15)24-10-13(11-24)12-4-7-22-8-5-12/h1-9,13H,10-11H2
• InChIKey: GWBMKXITJXPCTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline
• IUPAC Traditional name: 4-[3-(pyridin-4-yl)azetidin-1-yl]-8-(trifluoromethyl)quinoline
• Synonyms: 4-[3-(4-pyridinyl)-1-azetidinyl]-8-(trifluoromethyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.269311
• LogD (pH = 7.4): 3.334807
• Log P: 3.4006827
• Molar Refractivity: 85.6325 cm^3
• Polarizability: 32.42247 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.69
• LOG S: -2.6
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3