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

• ChemBase编号: 669250
• 分子式: C14H18N4O2S2
• 平均质量: 338.44832
• 单一同位素质量: 338.08711784
• SMILES: n1c(noc1C)C1CN(C(=O)CSc2nc(cs2)C)CCC1
• Canonical SMILES: Cc1onc(n1)C1CCCN(C1)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C14H18N4O2S2/c1-9-7-21-14(15-9)22-8-12(19)18-5-3-4-11(6-18)13-16-10(2)20-17-13/h7,11H,3-6,8H2,1-2H3
• InChIKey: FRDMOCANSLEJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.75417
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8671439
• LogD (pH = 7.4): 1.8671838
• Log P: 1.8671843
• 摩尔折射率: 87.2613 cm^3
• 极化性: 32.879017 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.37
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4