2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 398123
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: c1(nc2c(cc(c(c2)OC)OC)c(c1)C)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1cc(C)c2c(n1)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H25N3O3/c1-13-10-18(21-6-4-20(5-7-21)8-9-22)19-15-12-17(24-3)16(23-2)11-14(13)15/h10-12,22H,4-9H2,1-3H3
• InChIKey: JKRNROLJISOWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-(6,7-dimethoxy-4-methylquinolin-2-yl)piperazin-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593097
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.69023186
• LogD (pH = 7.4): 1.7500869
• Log P: 2.1884983
• Molar Refractivity: 95.0314 cm^3
• Polarizability: 37.33696 Å^3
• Polar Surface Area: 58.06 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: 1.99
• LOG S: -2.31
• Polar Surface Area: 58.06 Å^2
• Rotatable Bonds: 5