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

• ChemBase编号: 345287
• 分子式: C24H25N3O3S
• 平均质量: 435.5386
• 单一同位素质量: 435.16166268
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3S/c1-2-21-25-26-24(30-21)31-16-22(28)27-14-6-9-20(15-27)23(29)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3
• InChIKey: RYUSOPSDNYNCDO-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-(4-phenylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-phenylbenzoyl)piperidin-1-yl]ethanone
• 别名: 4-biphenylyl(1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.384949
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5282946
• LogD (pH = 7.4): 3.5282948
• Log P: 3.5282948
• 摩尔折射率: 123.3124 cm^3
• 极化性: 47.928905 Å^3
• 极化表面积: 76.3 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: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -5.19
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 6