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

• ChemBase编号: 612487
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c1-2-27-18(26)15-8-3-4-9-25(15)12-17-23-16(24-28-17)11-13-6-5-7-14(10-13)19(20,21)22/h5-7,10,15H,2-4,8-9,11-12H2,1H3
• InChIKey: IVOANPVFQGUWHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.920912
• LogD (pH = 7.4): 4.0169435
• Log P: 4.0183163
• 摩尔折射率: 97.3534 cm^3
• 极化性: 36.104736 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.28
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5