ethyl 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 591999
• 分子式: C17H20ClN3O3
• 平均质量: 349.812
• 单一同位素质量: 349.1193192
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C17H20ClN3O3/c1-2-24-17(23)21-8-6-20(7-9-21)11-12-10-15(22)13-4-3-5-14(18)16(13)19-12/h3-5,10H,2,6-9,11H2,1H3,(H,19,22)
• InChIKey: AQCQWMOBYLAVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-carboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.76

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.90046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4516497
• LogD (pH = 7.4): 2.5022645
• Log P: 2.5043614
• 摩尔折射率: 91.479 cm^3
• 极化性: 36.86819 Å^3
• 极化表面积: 65.9 Å^2