methyl 4-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-carboxylate

• ChemBase编号: 381238
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: N1(C(=O)OC)CCN(Cc2nc3c(c(c2)O)cc(cc3)F)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C16H18FN3O3/c1-23-16(22)20-6-4-19(5-7-20)10-12-9-15(21)13-8-11(17)2-3-14(13)18-12/h2-3,8-9H,4-7,10H2,1H3,(H,18,21)
• InChIKey: HYAZZTLLCJQYDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.940456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5292007
• LogD (pH = 7.4): 1.6824651
• Log P: 1.6862108
• 摩尔折射率: 82.142 cm^3
• 极化性: 32.805687 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: 1.56
• LOG S: -1.85
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3