2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 584819
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nc(cc1O)CN1CCN(CC(=O)NC(C)C)CC1)c(cc(c2)C)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-14(2)22-20(27)13-25-7-5-24(6-8-25)12-17-11-19(26)18-10-15(3)9-16(4)21(18)23-17/h9-11,14H,5-8,12-13H2,1-4H3,(H,22,27)(H,23,26)
• InChIKey: POBRTEGHVOIYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 10.537581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2260368
• LogD (pH = 7.4): 2.3217738
• Log P: 2.3922658
• 摩尔折射率: 108.0841 cm^3
• 极化性: 43.03365 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -4.18
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5