1-cyclohexyl-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 392479
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(noc1CN1CCN(CC1)C1CCCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-25-18-9-7-16(8-10-18)20-21-19(26-22-20)15-23-11-13-24(14-12-23)17-5-3-2-4-6-17/h7-10,17H,2-6,11-15H2,1H3
• InChIKey: NMIOOQOOJVVKSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-cyclohexyl-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-cyclohexyl-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50476706
• LogD (pH = 7.4): 2.2504659
• Log P: 3.5751019
• 摩尔折射率: 113.4824 cm^3
• 极化性: 40.080917 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.63
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4