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

• ChemBase编号: 547708
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1c(noc1CN1CCC(Oc2cnccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C20H22N4O3/c1-25-16-6-4-15(5-7-16)20-22-19(27-23-20)14-24-11-8-17(9-12-24)26-18-3-2-10-21-13-18/h2-7,10,13,17H,8-9,11-12,14H2,1H3
• InChIKey: UTJZYWSOKQSUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0268227
• LogD (pH = 7.4): 2.337707
• Log P: 2.4494307
• 摩尔折射率: 112.2454 cm^3
• 极化性: 39.450386 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: 2.4
• LOG S: -2.2
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5