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

• ChemBase编号: 543287
• 分子式: C20H22F3N5O
• 平均质量: 405.4167896
• 单一同位素质量: 405.17764501
• SMILES: n1c(noc1CN1C(CCn2cncc2)CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCCC1CCn1cncc1)(F)F
• InChI: InChI=1S/C20H22F3N5O/c21-20(22,23)16-6-4-15(5-7-16)19-25-18(29-26-19)13-28-10-2-1-3-17(28)8-11-27-12-9-24-14-27/h4-7,9,12,14,17H,1-3,8,10-11,13H2
• InChIKey: YFXDDFAAJCGHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.795383
• LogD (pH = 7.4): 3.1405427
• Log P: 3.89927
• 摩尔折射率: 114.5467 cm^3
• 极化性: 38.61616 Å^3
• 极化表面积: 59.98 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: 3.63
• LOG S: -4.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6