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

• ChemBase编号: 793454
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: n1c(noc1CN1CC(COC)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O2/c1-24-11-12-3-2-8-23(9-12)10-15-21-16(22-25-15)13-4-6-14(7-5-13)17(18,19)20/h4-7,12H,2-3,8-11H2,1H3
• InChIKey: SHKRXCXGNHKOBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(methoxymethyl)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• 别名: 3-(methoxymethyl)-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): 1.2660735
• LogD (pH = 7.4): 2.9944284
• Log P: 3.5134983
• 摩尔折射率: 99.1233 cm^3
• 极化性: 33.021183 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.47
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4