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

• ChemBase编号: 652807
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)CCO)cc1)c1c(C)cccc1
• Canonical SMILES: OCCC1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-15-4-2-3-5-18(15)20-23-21(27-24-20)17-6-7-19(22-14-17)25-11-8-16(9-12-25)10-13-26/h2-7,14,16,26H,8-13H2,1H3
• InChIKey: LXPBBGNSFONGFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.32798
• LogD (pH = 7.4): 4.410871
• Log P: 4.4120426
• 摩尔折射率: 128.0335 cm^3
• 极化性: 40.782646 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.83
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5