ethyl 1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine-3-carboxylate

• ChemBase编号: 780744
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(nc(on1)CCC(=O)N1CC(C(=O)OCC)CCC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C19H22FN3O4/c1-2-26-19(25)13-6-5-11-23(12-13)17(24)10-9-16-21-18(22-27-16)14-7-3-4-8-15(14)20/h3-4,7-8,13H,2,5-6,9-12H2,1H3
• InChIKey: ZWAAJKVUNSSNQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine-3-carboxylate
• 别名: ethyl 1-{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6180558
• LogD (pH = 7.4): 2.618056
• Log P: 2.618056
• 摩尔折射率: 106.9968 cm^3
• 极化性: 36.971558 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.64
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 7