1-ethyl-4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

• ChemBase编号: 651392
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C1(=O)C(N(Cc2nc3c(c(c2)O)cc(cc3C)C)CCN1CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C19H25N3O2/c1-5-21-6-7-22(14(4)19(21)24)11-15-10-17(23)16-9-12(2)8-13(3)18(16)20-15/h8-10,14H,5-7,11H2,1-4H3,(H,20,23)
• InChIKey: OMPAACSFKZBZOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• IUPAC传统名: 1-ethyl-4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one
• 别名: 1-ethyl-4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.536173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6076097
• LogD (pH = 7.4): 2.7470343
• Log P: 2.7494867
• 摩尔折射率: 95.0368 cm^3
• 极化性: 37.82017 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.16
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3