1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine

• ChemBase编号: 859043
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(oc(nn1)C)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C13H15N3O2S/c1-9-14-15-13(18-9)16-6-2-4-10(8-16)12(17)11-5-3-7-19-11/h3,5,7,10H,2,4,6,8H2,1H3
• InChIKey: KIGKPTUMQTWLER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(thiophene-2-carbonyl)piperidine
• 别名: [1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl](2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.100317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7661821
• LogD (pH = 7.4): 1.7661827
• Log P: 1.7661827
• 摩尔折射率: 74.2611 cm^3
• 极化性: 27.05365 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.12
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3