5-ethyl-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3,4-oxadiazol-2-amine

• ChemBase编号: 776998
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: o1c(nnc1CC)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: CCc1nnc(o1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-2-16-19-20-17(22-16)18-10-13-21-11-8-15(9-12-21)14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,18,20)
• InChIKey: SKEWHSQXSPOWDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.567236
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5078336
• LogD (pH = 7.4): 1.260421
• Log P: 2.225148
• 摩尔折射率: 90.523 cm^3
• 极化性: 33.38294 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.87
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6