N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3,5-dimethoxybenzamide

• ChemBase ID: 317199
• Molecular Formular: C29H34N4O4
• Molecular Mass: 502.60466
• Monoisotopic Mass: 502.25800559
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc(cc(c1)OC)OC)C1CC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C29H34N4O4/c1-19-5-6-21-14-23(28(30-27(21)13-19)32-11-9-31(10-12-32)20(2)34)18-33(24-7-8-24)29(35)22-15-25(36-3)17-26(16-22)37-4/h5-6,13-17,24H,7-12,18H2,1-4H3
• InChIKey: ALOFOFIWKKQDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3,5-dimethoxybenzamide
• Synonyms: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0889254
• LogD (pH = 7.4): 3.5813043
• Log P: 3.5935247
• Molar Refractivity: 143.7059 cm^3
• Polarizability: 55.460705 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.7
• LOG S: -4.72
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5