ethyl 2-[4-(5-fluoro-3,8-dimethylquinolin-2-yl)piperazin-1-yl]acetate

• ChemBase编号: 375465
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: n1c(N2CCN(CC(=O)OCC)CC2)c(cc2c1c(ccc2F)C)C
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc2c(C)ccc(c2cc1C)F
• InChI: InChI=1S/C19H24FN3O2/c1-4-25-17(24)12-22-7-9-23(10-8-22)19-14(3)11-15-16(20)6-5-13(2)18(15)21-19/h5-6,11H,4,7-10,12H2,1-3H3
• InChIKey: QWLWPJVVCZXOCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(5-fluoro-3,8-dimethylquinolin-2-yl)piperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(5-fluoro-3,8-dimethylquinolin-2-yl)piperazin-1-yl]acetate
• 别名: ethyl [4-(5-fluoro-3,8-dimethylquinolin-2-yl)piperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4600909
• LogD (pH = 7.4): 3.824558
• Log P: 3.8307514
• 摩尔折射率: 96.6726 cm^3
• 极化性: 37.550747 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.98
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5