3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 389805
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: n1c(NC(=O)N2CC(c3nc(no3)CC(C)C)CCC2)snc1c1ccccc1
• Canonical SMILES: CC(Cc1noc(n1)C1CCCN(C1)C(=O)Nc1snc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O2S/c1-13(2)11-16-21-18(28-24-16)15-9-6-10-26(12-15)20(27)23-19-22-17(25-29-19)14-7-4-3-5-8-14/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,22,23,25,27)
• InChIKey: DIDJQYIJCVTWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 3-(3-isobutyl-1,2,4-oxadiazol-5-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.218969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.0409617
• LogD (pH = 7.4): 5.040335
• Log P: 5.040971
• 摩尔折射率: 124.3971 cm^3
• 极化性: 42.216686 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.24
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5