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

• ChemBase编号: 642369
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H24N4O3/c1-26-17-6-3-15(4-7-17)13-19-23-21(28-24-19)16-5-8-20(22-14-16)25-11-9-18(27-2)10-12-25/h3-8,14,18H,9-13H2,1-2H3
• InChIKey: IGQVCGXKGLYQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3920352
• LogD (pH = 7.4): 3.4750805
• Log P: 3.4762545
• 摩尔折射率: 118.6459 cm^3
• 极化性: 40.843628 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.72
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 4