7-chloro-2-(2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]quinoline

• ChemBase ID: 680035
• Molecular Formular: C22H24ClN3O
• Molecular Mass: 381.89846
• Monoisotopic Mass: 381.16079008
• SMILES: c1(nc2c(cc1CN1CCN(CC1)C)ccc(c2)Cl)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2cc(Cl)ccc2cc1CN1CCN(CC1)C
• InChI: InChI=1S/C22H24ClN3O/c1-25-9-11-26(12-10-25)15-17-13-16-7-8-18(23)14-20(16)24-22(17)19-5-3-4-6-21(19)27-2/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: HGZPSWCXJCDEPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• IUPAC Traditional name: 7-chloro-2-(2-methoxyphenyl)-3-[(4-methylpiperazin-1-yl)methyl]quinoline
• Synonyms: 7-chloro-2-(2-methoxyphenyl)-3-[(4-methyl-1-piperazinyl)methyl]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.576517
• LogD (pH = 7.4): 3.3381872
• Log P: 4.3988657
• Molar Refractivity: 110.6043 cm^3
• Polarizability: 45.73219 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.02
• LOG S: -3.56
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 4