ethyl 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 519209
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(c(cc(n1)CN1CCN(C(=O)OCC)CC1)O)c(ccc2C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)ccc2C
• InChI: InChI=1S/C19H25N3O3/c1-4-25-19(24)22-9-7-21(8-10-22)12-15-11-16(23)17-13(2)5-6-14(3)18(17)20-15/h5-6,11H,4,7-10,12H2,1-3H3,(H,20,23)
• InChIKey: LPXJYBLGHVPULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(4-hydroxy-5,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.354652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7226274
• LogD (pH = 7.4): 2.923332
• Log P: 2.9271595
• 摩尔折射率: 96.7566 cm^3
• 极化性: 38.500175 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4