N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethoxybenzamide

• ChemBase编号: 395892
• 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(ccc(c2)OC)OC)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1cc2cc(C)ccc2nc1N1CCN(CC1)C(=O)C)CCC1=CCCCC1)OC
• InChI: InChI=1S/C34H42N4O4/c1-24-10-12-31-27(20-24)21-28(33(35-31)37-18-16-36(17-19-37)25(2)39)23-38(15-14-26-8-6-5-7-9-26)34(40)30-22-29(41-3)11-13-32(30)42-4/h8,10-13,20-22H,5-7,9,14-19,23H2,1-4H3
• InChIKey: ZQPZNKXSVFWGOS-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]-2,5-dimethoxybenzamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-2,5-dimethoxybenzamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-2,5-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: 64.43489 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: 5.04
• LOG S: -5.84
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 7