6,8-dimethyl-2-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 560768
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C(C)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H27N3O/c1-13(2)22-7-5-21(6-8-22)12-16-11-18(23)17-10-14(3)9-15(4)19(17)20-16/h9-11,13H,5-8,12H2,1-4H3,(H,20,23)
• InChIKey: QZKQYRNDKMVQOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-{[4-(propan-2-yl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 2-[(4-isopropylpiperazin-1-yl)methyl]-6,8-dimethylquinolin-4-ol
• Synonyms: 2-[(4-isopropylpiperazin-1-yl)methyl]-6,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.618123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6587347
• LogD (pH = 7.4): 2.4106092
• Log P: 3.497549
• Molar Refractivity: 95.2806 cm^3
• Polarizability: 38.187775 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -3.0
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3