1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one

• ChemBase编号: 778603
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(c2nc(no2)CCOC)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H22N6O3S/c1-10-16-15(19-18-10)25-9-13(22)21-6-3-4-11(8-21)14-17-12(20-24-14)5-7-23-2/h11H,3-9H2,1-2H3,(H,16,18,19)
• InChIKey: XEFCZTONNGAEAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2241396
• LogD (pH = 7.4): 1.1757786
• Log P: 1.2248075
• 摩尔折射率: 96.1001 cm^3
• 极化性: 35.43875 Å^3
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.44
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 7