1-(6-methylpyridin-2-yl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 437995
• 分子式: C22H27N5O4
• 平均质量: 425.48088
• 单一同位素质量: 425.20630437
• SMILES: c1(nc(on1)CN1CCN(c2nc(ccc2)C)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C22H27N5O4/c1-15-6-5-7-18(23-15)27-12-10-26(11-13-27)14-19-24-22(25-31-19)16-8-9-17(28-2)21(30-4)20(16)29-3/h5-9H,10-14H2,1-4H3
• InChIKey: ANEDEKNYKROLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methylpyridin-2-yl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(6-methylpyridin-2-yl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(6-methyl-2-pyridinyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.4388456
• LogD (pH = 7.4): 3.0069985
• Log P: 3.0760322
• 摩尔折射率: 128.6412 cm^3
• 极化性: 44.896973 Å^3
• 极化表面积: 85.98 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: 8
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.39
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 4