3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 541895
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: n1nc(oc1CCC1CCCCC1)CCC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CCc1nnc(o1)CCC1CCCCC1
• InChI: InChI=1S/C21H30N6O2/c28-20(26-13-15-27(16-14-26)21-22-11-4-12-23-21)10-9-19-25-24-18(29-19)8-7-17-5-2-1-3-6-17/h4,11-12,17H,1-3,5-10,13-16H2
• InChIKey: BQPOSNKNSABSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]-1-[4-(pyrimidin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-(4-{3-[5-(2-cyclohexylethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9041555
• LogD (pH = 7.4): 1.9062483
• Log P: 1.906275
• 摩尔折射率: 111.9111 cm^3
• 极化性: 41.71122 Å^3
• 极化表面积: 88.25 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: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -4.62
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 7