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

• ChemBase编号: 404325
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CN1CCC(Oc2ccc(cc2)OC)CC1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c1-25-15-5-7-16(8-6-15)26-17-9-12-24(13-10-17)14-19-22-20(23-27-19)18-4-2-3-11-21-18/h2-8,11,17H,9-10,12-14H2,1H3
• InChIKey: MCALFXQRMADCTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4139404
• LogD (pH = 7.4): 2.7151864
• Log P: 2.8365438
• 摩尔折射率: 111.8734 cm^3
• 极化性: 39.465263 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: 7
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.48
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5