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

• ChemBase编号: 741801
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(CCc2ccccc2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-2-17-20-21-19(24-17)25-14-18(23)22-12-6-9-16(13-22)11-10-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
• InChIKey: LXWHULHQMYWOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1360924
• 摩尔折射率: 102.0418 cm^3
• 极化性: 38.704693 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 18.710505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1360924
• LogD (pH = 7.4): 3.1360924

Provided by Chembridge

• Log P: 2.44
• LOG S: -4.65
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0