5-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 587824
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: o1c(nnc1CC)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: CCc1nnc(o1)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-2-17-20-21-18(23-17)19-14-16-9-12-22(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H,19,21)
• InChIKey: LFKNOYCHCLJTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.076652
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.91971624
• LogD (pH = 7.4): 0.44479805
• Log P: 2.4358554
• 摩尔折射率: 95.355 cm^3
• 极化性: 35.22495 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.2
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 7