5,8-dimethyl-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase ID: 547574
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12c(c(cc(n1)CN1CCN(C(=O)C3OCCC3)CC1)O)c(ccc2C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C)C1CCCO1
• InChI: InChI=1S/C21H27N3O3/c1-14-5-6-15(2)20-19(14)17(25)12-16(22-20)13-23-7-9-24(10-8-23)21(26)18-4-3-11-27-18/h5-6,12,18H,3-4,7-11,13H2,1-2H3,(H,22,25)
• InChIKey: WZKQHEYPTPDYPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dimethyl-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 5,8-dimethyl-2-{[4-(oxolane-2-carbonyl)piperazin-1-yl]methyl}quinolin-4-ol
• Synonyms: 5,8-dimethyl-2-{[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.354652
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1897218
• LogD (pH = 7.4): 2.390856
• Log P: 2.3946927
• Molar Refractivity: 104.1241 cm^3
• Polarizability: 41.45517 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -3.58
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3