2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}benzene-1,3-diol

• ChemBase编号: 336262
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1CC(C)C)C1CN(C(=O)c2c(O)cccc2O)CCC1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)c1c(O)cccc1O)C
• InChI: InChI=1S/C18H23N3O4/c1-11(2)9-15-19-17(25-20-15)12-5-4-8-21(10-12)18(24)16-13(22)6-3-7-14(16)23/h3,6-7,11-12,22-23H,4-5,8-10H2,1-2H3
• InChIKey: WXZXIZZNQKJOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}benzene-1,3-diol
• IUPAC传统名: 2-{3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}benzene-1,3-diol
• 别名: 2-{[3-(3-isobutyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}benzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.023044
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.243415
• LogD (pH = 7.4): 4.151423
• Log P: 4.24471
• 摩尔折射率: 93.9915 cm^3
• 极化性: 34.90431 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.96
• LOG S: -2.81
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 4