5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-[(3-methylpiperidin-3-yl)methoxy]pyridine

• ChemBase编号: 377964
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(OCC2(CNCCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)OCC1(C)CCCNC1
• InChI: InChI=1S/C21H24N4O3/c1-21(10-3-11-22-13-21)14-27-18-9-6-16(12-23-18)20-24-19(25-28-20)15-4-7-17(26-2)8-5-15/h4-9,12,22H,3,10-11,13-14H2,1-2H3
• InChIKey: MQVBYRDUWVDFNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.49986786
• LogD (pH = 7.4): 1.3344272
• Log P: 3.8353434
• 摩尔折射率: 127.4883 cm^3
• 极化性: 41.982723 Å^3
• 极化表面积: 82.3 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: 1
• Log P: 3.89
• LOG S: -4.4
• 极化表面积: 82.3 Å^2
• 可自由旋转的化学键: 5