ethyl 4-[(4-hydroxy-6-methylquinolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 436106
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)OCC)CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H23N3O3/c1-3-24-18(23)21-8-6-20(7-9-21)12-14-11-17(22)15-10-13(2)4-5-16(15)19-14/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,19,22)
• InChIKey: BGTACQRARZMDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.242037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2038627
• LogD (pH = 7.4): 2.4096372
• Log P: 2.4137383
• 摩尔折射率: 91.7154 cm^3
• 极化性: 36.73474 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: 2.48
• LOG S: -2.71
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4