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

• ChemBase编号: 793371
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n1c(noc1C1CCN(C(=O)CSc2nc(n[nH]2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C18H20N6O2S/c1-12-19-18(22-21-12)27-11-15(25)24-9-7-14(8-10-24)17-20-16(23-26-17)13-5-3-2-4-6-13/h2-6,14H,7-11H2,1H3,(H,19,21,22)
• InChIKey: WGKHADYIDKBIMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.960329
• LogD (pH = 7.4): 2.911968
• Log P: 2.9609969
• 摩尔折射率: 115.888 cm^3
• 极化性: 39.46871 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.36
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5