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

• ChemBase编号: 368098
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: n1c(noc1CN1CCC(CC1)OCCOC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O3/c1-25-10-11-26-15-6-8-24(9-7-15)12-16-22-17(23-27-16)13-2-4-14(5-3-13)18(19,20)21/h2-5,15H,6-12H2,1H3
• InChIKey: KPTOLNINLZRHEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.137694
• LogD (pH = 7.4): 2.6748888
• Log P: 2.9208305
• 摩尔折射率: 105.4476 cm^3
• 极化性: 35.594616 Å^3
• 极化表面积: 60.62 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: 2.06
• LOG S: -3.12
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6