4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 414616
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1c(onc1CC)C1CCN(Cc2occc2)CC1
• Canonical SMILES: CCc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C14H19N3O2/c1-2-13-15-14(19-16-13)11-5-7-17(8-6-11)10-12-4-3-9-18-12/h3-4,9,11H,2,5-8,10H2,1H3
• InChIKey: PASLSUOWKZHWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(furan-2-ylmethyl)piperidine
• 别名: 4-(3-ethyl-1,2,4-oxadiazol-5-yl)-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07551107
• LogD (pH = 7.4): 1.8154782
• Log P: 2.368232
• 摩尔折射率: 73.0959 cm^3
• 极化性: 27.285238 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.37
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4