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

• ChemBase编号: 358407
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: o1c(nnc1CC)SCC(=O)N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C21H27N3O4S/c1-5-17-22-23-21(28-17)29-12-18(25)24-8-6-7-15(11-24)19(26)16-9-13(2)20(27-4)14(3)10-16/h9-10,15H,5-8,11-12H2,1-4H3
• InChIKey: XVLVUMJBSMOPQO-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-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]ethanone
• 别名: (1-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]acetyl}-3-piperidinyl)(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.627695
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7502408
• LogD (pH = 7.4): 2.7502408
• Log P: 2.7502408
• 摩尔折射率: 114.7218 cm^3
• 极化性: 43.077324 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.22
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5