N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 335446
• Molecular Formular: C28H31F3N4O4
• Molecular Mass: 544.5653496
• Monoisotopic Mass: 544.22974015
• SMILES: c1(c(CN(C(=O)c2c(C(F)(F)F)cccc2)CCOC)cc2c(n1)cc(cc2)OC)N1CCN(C(=O)C)CC1
• Canonical SMILES: COCCN(C(=O)c1ccccc1C(F)(F)F)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C28H31F3N4O4/c1-19(36)33-10-12-34(13-11-33)26-21(16-20-8-9-22(39-3)17-25(20)32-26)18-35(14-15-38-2)27(37)23-6-4-5-7-24(23)28(29,30)31/h4-9,16-17H,10-15,18H2,1-3H3
• InChIKey: FOIGSVYLEPNMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-7-methoxyquinolin-3-yl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-methoxyethyl)-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1108794
• LogD (pH = 7.4): 3.5913715
• Log P: 3.6030831
• Molar Refractivity: 142.0075 cm^3
• Polarizability: 53.616085 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.08
• LOG S: -4.61
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6