methyl 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 347316
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(nc(cc1O)CN1CCN(C(=O)OC)CC1)c(cc(c2)C)C
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H23N3O3/c1-12-8-13(2)17-15(9-12)16(22)10-14(19-17)11-20-4-6-21(7-5-20)18(23)24-3/h8-10H,4-7,11H2,1-3H3,(H,19,22)
• InChIKey: UWMDLMBHBPNKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate
• 别名: methyl 4-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.536273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.362454
• LogD (pH = 7.4): 2.566643
• Log P: 2.5703516
• 摩尔折射率: 92.008 cm^3
• 极化性: 36.657375 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.65
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3