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

• ChemBase编号: 518464
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: c1(nc(on1)CN1C(c2cnccc2)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H26N4O4/c1-27-18-10-9-16(20(28-2)21(18)29-3)22-24-19(30-25-22)14-26-12-5-4-8-17(26)15-7-6-11-23-13-15/h6-7,9-11,13,17H,4-5,8,12,14H2,1-3H3
• InChIKey: BLPRYKFOATZMCD-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-2-yl)pyridine
• IUPAC传统名: 3-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)pyridine
• 别名: 3-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5794162
• LogD (pH = 7.4): 2.8845615
• Log P: 3.0071871
• 摩尔折射率: 123.6124 cm^3
• 极化性: 43.820118 Å^3
• 极化表面积: 82.74 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: 1.74
• LOG S: -2.4
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 4