N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 388414
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(nc(no1)C)C1N(C(=O)Nc2c3nsnc3ccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C)Nc1cccc2c1nsn2
• InChI: InChI=1S/C15H16N6O2S/c1-9-16-14(23-18-9)12-7-2-3-8-21(12)15(22)17-10-5-4-6-11-13(10)20-24-19-11/h4-6,12H,2-3,7-8H2,1H3,(H,17,22)
• InChIKey: GTGXJYGZLYSEBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-4-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-2,1,3-benzothiadiazol-4-yl-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.387608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8307605
• LogD (pH = 7.4): 2.830718
• Log P: 2.8307612
• 摩尔折射率: 90.9409 cm^3
• 极化性: 33.980247 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.39
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 2