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

• ChemBase编号: 669854
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: n1c(noc1C)C1CN(Cc2c(OC(F)(F)F)cccc2)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-11-20-15(21-24-11)13-6-4-8-22(10-13)9-12-5-2-3-7-14(12)23-16(17,18)19/h2-3,5,7,13H,4,6,8-10H2,1H3
• InChIKey: KRDIWFDTOGKKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8765948
• LogD (pH = 7.4): 4.242071
• Log P: 4.3878164
• 摩尔折射率: 78.9944 cm^3
• 极化性: 30.433853 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.12
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5