1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 376265
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)O)cc1)c1c(C)cccc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-4-2-3-5-16(13)18-21-19(25-22-18)14-6-7-17(20-12-14)23-10-8-15(24)9-11-23/h2-7,12,15,24H,8-11H2,1H3
• InChIKey: SLRSFAJHILWBGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol
• IUPAC传统名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol
• 别名: 1-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5527174
• LogD (pH = 7.4): 3.6353214
• Log P: 3.6364887
• 摩尔折射率: 118.5375 cm^3
• 极化性: 37.097004 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.2
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3