5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxypiperidin-1-yl)pyridine

• ChemBase编号: 454192
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C21H24N4O4/c1-26-15-6-5-11-25(13-15)18-10-9-14(12-22-18)21-23-20(24-29-21)16-7-4-8-17(27-2)19(16)28-3/h4,7-10,12,15H,5-6,11,13H2,1-3H3
• InChIKey: XJTBCBLGDMNHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxypiperidin-1-yl)pyridine
• IUPAC传统名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxypiperidin-1-yl)pyridine
• 别名: 5-[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(3-methoxy-1-piperidinyl)pyridine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6402466
• LogD (pH = 7.4): 3.718777
• Log P: 3.7198808
• 摩尔折射率: 130.9531 cm^3
• 极化性: 42.297398 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.46
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3