4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-2-one

• ChemBase编号: 707236
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c12c(nc(cc1O)CN1CC(=O)NCC1)c(cc(c2)C)C
• Canonical SMILES: O=C1NCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C16H19N3O2/c1-10-5-11(2)16-13(6-10)14(20)7-12(18-16)8-19-4-3-17-15(21)9-19/h5-7H,3-4,8-9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: NUVFXCZOWGSVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-2-one
• 别名: 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.536041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5502455
• LogD (pH = 7.4): 1.5992491
• Log P: 1.6002384
• 摩尔折射率: 80.8976 cm^3
• 极化性: 32.28702 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.08
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2