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

• ChemBase编号: 764771
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: n1c(noc1CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1onc(n1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c1-2-33-23(32)24(16-18-7-6-10-20(15-18)25(26,27)28)11-13-31(14-12-24)17-21-29-22(30-34-21)19-8-4-3-5-9-19/h3-10,15H,2,11-14,16-17H2,1H3
• InChIKey: TYIOZVUWKKUKSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3638964
• LogD (pH = 7.4): 5.665244
• Log P: 5.786637
• 摩尔折射率: 133.0252 cm^3
• 极化性: 46.29214 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.98
• LOG S: -5.65
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6