2-methyl-4-(4-methylphenyl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide

• ChemBase编号: 500419
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: C(=O)(N1C(CN(c2ccc(cc2)C)CC1)C)Nc1c2c(nc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)C(=O)Nc1cccc2c1ccc(n2)C
• InChI: InChI=1S/C23H26N4O/c1-16-7-10-19(11-8-16)26-13-14-27(18(3)15-26)23(28)25-22-6-4-5-21-20(22)12-9-17(2)24-21/h4-12,18H,13-15H2,1-3H3,(H,25,28)
• InChIKey: QEJXEFMWWQCTKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphenyl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-methyl-4-(4-methylphenyl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide
• 别名: 2-methyl-4-(4-methylphenyl)-N-(2-methylquinolin-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.663312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.181158
• LogD (pH = 7.4): 4.2806287
• Log P: 4.282024
• 摩尔折射率: 113.9125 cm^3
• 极化性: 43.893326 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2