3-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 673743
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: c1(nc(on1)CN1CCC(Oc2cnccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H26N4O5/c1-27-18-7-6-17(20(28-2)21(18)29-3)22-24-19(31-25-22)14-26-11-8-15(9-12-26)30-16-5-4-10-23-13-16/h4-7,10,13,15H,8-9,11-12,14H2,1-3H3
• InChIKey: HCZQLEKQMHOGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 3-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.69715405
• LogD (pH = 7.4): 1.9595578
• Log P: 2.0572622
• 摩尔折射率: 125.1718 cm^3
• 极化性: 44.519825 Å^3
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.29
• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 5