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

• ChemBase编号: 589615
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H22ClN3O3/c1-2-24-18(23)14-7-5-9-22(11-14)12-17-20-16(21-25-17)10-13-6-3-4-8-15(13)19/h3-4,6,8,14H,2,5,7,9-12H2,1H3
• InChIKey: FUSIQDDERRWCPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2942605
• LogD (pH = 7.4): 3.3518395
• Log P: 3.4139175
• 摩尔折射率: 96.4405 cm^3
• 极化性: 36.84026 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: 3.25
• LOG S: -3.42
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5