1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 556749
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: c1(oc(nn1)C1CCC1)N1CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)c1nnc(o1)C1CCC1
• InChI: InChI=1S/C19H23N3O2S/c1-25-16-10-3-2-9-15(16)17(23)14-8-5-11-22(12-14)19-21-20-18(24-19)13-6-4-7-13/h2-3,9-10,13-14H,4-8,11-12H2,1H3
• InChIKey: DWRKXSPGGRGETO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: [1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl][2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.937751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.705883
• LogD (pH = 7.4): 3.7058833
• Log P: 3.7058833
• 摩尔折射率: 102.1303 cm^3
• 极化性: 37.996414 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5