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

• ChemBase编号: 575052
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: n1c(onc1COC)CN1C(CCc2sccc2)CCCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C16H23N3O2S/c1-20-12-15-17-16(21-18-15)11-19-9-3-2-5-13(19)7-8-14-6-4-10-22-14/h4,6,10,13H,2-3,5,7-9,11-12H2,1H3
• InChIKey: MPMVCHLNUMRASD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4274217
• LogD (pH = 7.4): 3.0415728
• Log P: 3.3619335
• 摩尔折射率: 88.4463 cm^3
• 极化性: 33.52821 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.14
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7