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

• ChemBase编号: 477120
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(noc1CN1CC(OCc2ncccc2)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-26-18-9-7-16(8-10-18)21-23-20(28-24-21)14-25-12-4-6-19(13-25)27-15-17-5-2-3-11-22-17/h2-3,5,7-11,19H,4,6,12-15H2,1H3
• InChIKey: ILZDEMTXAOWLPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5279622
• LogD (pH = 7.4): 2.8805773
• Log P: 3.019161
• 摩尔折射率: 116.6063 cm^3
• 极化性: 41.300957 Å^3
• 极化表面积: 73.51 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: 7
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.78
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6