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

• ChemBase编号: 856777
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(onc1Cc1c(F)cccc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C18H22FN3O3/c1-2-24-18(23)13-7-9-22(10-8-13)12-17-20-16(21-25-17)11-14-5-3-4-6-15(14)19/h3-6,13H,2,7-12H2,1H3
• InChIKey: MZNDNGZQYVEJEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0889409
• LogD (pH = 7.4): 2.8253632
• Log P: 2.8507605
• 摩尔折射率: 92.0061 cm^3
• 极化性: 34.652275 Å^3
• 极化表面积: 68.46 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: 1.89
• LOG S: -3.2
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5