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

• ChemBase编号: 767548
• 分子式: C18H20F3N3O3
• 平均质量: 383.3649096
• 单一同位素质量: 383.14567618
• SMILES: n1c(noc1CN1CC(C(=O)OCC)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3/c1-2-26-17(25)13-4-3-9-24(10-13)11-15-22-16(23-27-15)12-5-7-14(8-6-12)18(19,20)21/h5-8,13H,2-4,9-11H2,1H3
• InChIKey: LYBKWWCBDVGUIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carboxylate
• 别名: ethyl 1-({3-[4-(trifluoromethyl)phenyl]-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): 2.1918173
• LogD (pH = 7.4): 3.6001236
• Log P: 3.7652755
• 摩尔折射率: 103.6742 cm^3
• 极化性: 34.99375 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: 3.69
• LOG S: -4.27
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4