2-[4-(4,6-dimethylquinolin-2-yl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 759719
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(nc2c(c(c1)C)cc(cc2)C)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H28N4O/c1-14(2)21-20(25)13-23-7-9-24(10-8-23)19-12-16(4)17-11-15(3)5-6-18(17)22-19/h5-6,11-12,14H,7-10,13H2,1-4H3,(H,21,25)
• InChIKey: QGRANQVVIXWZFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylquinolin-2-yl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-(4,6-dimethylquinolin-2-yl)piperazin-1-yl]-N-isopropylacetamide
• 别名: 2-[4-(4,6-dimethylquinolin-2-yl)piperazin-1-yl]-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.448662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9192024
• LogD (pH = 7.4): 3.3190696
• Log P: 3.375464
• 摩尔折射率: 102.8248 cm^3
• 极化性: 40.208977 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4