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

• ChemBase编号: 569823
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N1CCN(C(=O)C)CC1)CN(C1CC1)C(=O)CCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccc(cc1)C)C1CC1)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C30H36N4O2/c1-21-4-7-24(8-5-21)9-13-29(36)34(27-11-12-27)20-26-19-25-10-6-22(2)18-28(25)31-30(26)33-16-14-32(15-17-33)23(3)35/h4-8,10,18-19,27H,9,11-17,20H2,1-3H3
• InChIKey: PDQAZOXDAPAWPW-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-methylphenyl)propanamide
• IUPAC传统名: N-{[2-(4-acetylpiperazin-1-yl)-7-methylquinolin-3-yl]methyl}-N-cyclopropyl-3-(4-methylphenyl)propanamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-7-methyl-3-quinolinyl]methyl}-N-cyclopropyl-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3423715
• LogD (pH = 7.4): 4.8348002
• Log P: 4.8470225
• 摩尔折射率: 144.4731 cm^3
• 极化性: 56.11661 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -6.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7