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

• ChemBase编号: 608300
• 分子式: C30H36N4O3
• 平均质量: 500.63184
• 单一同位素质量: 500.27874103
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C1CC1)C(=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCC(=O)N(C1CC1)Cc1cc2ccc(cc2nc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C30H36N4O3/c1-21-8-9-24-19-25(30(31-27(24)18-21)33-16-14-32(15-17-33)22(2)35)20-34(26-11-12-26)29(36)13-10-23-6-4-5-7-28(23)37-3/h4-9,18-19,26H,10-17,20H2,1-3H3
• InChIKey: JNHTVJMGUXNFMM-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-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3-(2-methoxyphenyl)propanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6712787
• LogD (pH = 7.4): 4.1637073
• Log P: 4.17593
• 摩尔折射率: 145.8951 cm^3
• 极化性: 56.853313 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.69
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7