{7-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinolin-3-yl}methanol

• ChemBase ID: 827866
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: c1(nc2c(cc1CO)ccc(c2)C)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C23H27N3O2/c1-18-7-8-19-16-20(17-27)23(24-22(19)15-18)26-11-9-25(10-12-26)13-14-28-21-5-3-2-4-6-21/h2-8,15-16,27H,9-14,17H2,1H3
• InChIKey: DERKSUNGKLBCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {7-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinolin-3-yl}methanol
• IUPAC Traditional name: {7-methyl-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinolin-3-yl}methanol
• Synonyms: {7-methyl-2-[4-(2-phenoxyethyl)-1-piperazinyl]-3-quinolinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67853
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9734355
• LogD (pH = 7.4): 3.690783
• Log P: 4.0706425
• Molar Refractivity: 113.1808 cm^3
• Polarizability: 44.452873 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -2.81
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6