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

• ChemBase编号: 827261
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: o1c(nnc1C)SCC(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccccc1C)CSc1nnc(o1)C
• InChI: InChI=1S/C19H25N3O2S/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-22(12-16)18(23)13-25-19-21-20-15(2)24-19/h3-4,6,8,16H,5,7,9-13H2,1-2H3
• InChIKey: LVROPWBGJGLTFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.710505
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.948978
• LogD (pH = 7.4): 2.948978
• Log P: 2.948978
• 摩尔折射率: 102.4561 cm^3
• 极化性: 38.628475 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6