6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline

• ChemBase ID: 486046
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: N1(Cc2c3c(nccc3)ccc2C)CC(C1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1CN1CC(C1)c1cccnc1)cccn2
• InChI: InChI=1S/C19H19N3/c1-14-6-7-19-17(5-3-9-21-19)18(14)13-22-11-16(12-22)15-4-2-8-20-10-15/h2-10,16H,11-13H2,1H3
• InChIKey: JZUNONVSFOOYHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 6-methyl-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}quinoline
• Synonyms: 6-methyl-5-{[3-(3-pyridinyl)-1-azetidinyl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.21486895
• LogD (pH = 7.4): 1.4812632
• Log P: 2.8696086
• Molar Refractivity: 88.8141 cm^3
• Polarizability: 35.58374 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: 3
• H Donor: 0
• Log P: 2.1
• LOG S: -0.8
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 3