1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(2-phenylethyl)piperazine

• ChemBase编号: 335786
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(oc(nn1)C1CCC1)N1CCN(CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1CCN(CC1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C18H24N4O/c1-2-5-15(6-3-1)9-10-21-11-13-22(14-12-21)18-20-19-17(23-18)16-7-4-8-16/h1-3,5-6,16H,4,7-14H2
• InChIKey: BVWUQCCOIMIGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(2-phenylethyl)piperazine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(2-phenylethyl)piperazine
• 别名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-4-(2-phenylethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9476235
• LogD (pH = 7.4): 2.5914485
• Log P: 2.954663
• 摩尔折射率: 92.7441 cm^3
• 极化性: 34.495724 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.14
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5