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

• ChemBase编号: 487962
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: c1(nc(on1)CN1CC(OCc2ncccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C23H28N4O5/c1-28-19-10-9-18(21(29-2)22(19)30-3)23-25-20(32-26-23)14-27-12-6-8-17(13-27)31-15-16-7-4-5-11-24-16/h4-5,7,9-11,17H,6,8,12-15H2,1-3H3
• InChIKey: BBYQQFHILQTYGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.1988325
• LogD (pH = 7.4): 2.5054007
• Log P: 2.6269927
• 摩尔折射率: 129.5327 cm^3
• 极化性: 46.36656 Å^3

Provided by Chembridge

• 极化表面积: 91.97 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 9
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.87