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

• ChemBase编号: 358813
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c1-2-24-18(23)14-6-4-8-22(11-14)12-17-20-16(21-25-17)10-13-5-3-7-15(19)9-13/h3,5,7,9,14H,2,4,6,8,10-12H2,1H3
• InChIKey: XPALNDDHHUVCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(3-fluorobenzyl)-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): 1.862812
• LogD (pH = 7.4): 2.9325361
• Log P: 2.9967
• 摩尔折射率: 91.8521 cm^3
• 极化性: 34.650856 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: 2.68
• LOG S: -3.29
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5