4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 539803
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c2c(c(cc1N1CC(N(CC1)C)C(=O)O)C)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1CCN(C(C1)C(=O)O)C)OC
• InChI: InChI=1S/C18H23N3O4/c1-11-9-15(21-8-7-20(2)12(10-21)18(22)23)19-17-14(25-4)6-5-13(24-3)16(11)17/h5-6,9,12H,7-8,10H2,1-4H3,(H,22,23)
• InChIKey: QGIHRWCWKDZFHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-(5,8-dimethoxy-4-methylquinolin-2-yl)-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 94.569 cm^3
• Polarizability: 37.238453 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.0475763
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.20333257
• LogD (pH = 7.4): -0.1873956
• Log P: -0.17151417

供应商提供(Chembridge)

• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -4.84