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

• ChemBase编号: 450558
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C(=O)c1cc(c(cc1)OC)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C29H34N4O4/c1-19-5-6-21-16-23(28(30-25(21)15-19)32-13-11-31(12-14-32)20(2)34)18-33(24-8-9-24)29(35)22-7-10-26(36-3)27(17-22)37-4/h5-7,10,15-17,24H,8-9,11-14,18H2,1-4H3
• InChIKey: UPYYZBVNUIOZGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3,4-dimethoxybenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3,4-dimethoxybenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-3,4-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0889254
• LogD (pH = 7.4): 3.5813043
• Log P: 3.5935247
• 摩尔折射率: 143.7059 cm^3
• 极化性: 55.46159 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -4.04
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 5