N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2,3-dimethoxybenzamide

• ChemBase编号: 498759
• 分子式: C34H42N4O4
• 平均质量: 570.72168
• 单一同位素质量: 570.32060584
• SMILES: c1(c(CN(C(=O)c2c(c(OC)ccc2)OC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1c(OC)cccc1C(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1
• InChI: InChI=1S/C34H42N4O4/c1-24-13-14-30-27(21-24)22-28(33(35-30)37-19-17-36(18-20-37)25(2)39)23-38(16-15-26-9-6-5-7-10-26)34(40)29-11-8-12-31(41-3)32(29)42-4/h8-9,11-14,21-22H,5-7,10,15-20,23H2,1-4H3
• InChIKey: KJSXNFJQSWZBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2,3-dimethoxybenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2,3-dimethoxybenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8488536
• LogD (pH = 7.4): 5.196311
• Log P: 5.203279
• 摩尔折射率: 167.7677 cm^3
• 极化性: 64.43733 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.69
• LOG S: -6.2
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7