2-methyl-8-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethoxy}quinoline

• ChemBase ID: 568348
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1nn(cc1C1CNCCC1)CCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(OCCn1nnc(c1)C1CCCNC1)ccc2
• InChI: InChI=1S/C19H23N5O/c1-14-7-8-15-4-2-6-18(19(15)21-14)25-11-10-24-13-17(22-23-24)16-5-3-9-20-12-16/h2,4,6-8,13,16,20H,3,5,9-12H2,1H3
• InChIKey: KWNOTFAEUNRGDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethoxy}quinoline
• IUPAC Traditional name: 2-methyl-8-{2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethoxy}quinoline
• Synonyms: 2-methyl-8-[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.85056186
• LogD (pH = 7.4): 0.1388226
• Log P: 2.34416
• Molar Refractivity: 107.2525 cm^3
• Polarizability: 38.44953 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -2.39
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 5