N-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 515404
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(oc(nn1)C)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nnc(o1)NC1CCCN(C1)C(=O)c1cccs1
• InChI: InChI=1S/C13H16N4O2S/c1-9-15-16-13(19-9)14-10-4-2-6-17(8-10)12(18)11-5-3-7-20-11/h3,5,7,10H,2,4,6,8H2,1H3,(H,14,16)
• InChIKey: ZPBGWRSWIXRSGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: N-(5-methyl-1,3,4-oxadiazol-2-yl)-1-(2-thienylcarbonyl)piperidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.902591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7129347
• LogD (pH = 7.4): 0.7128079
• Log P: 0.7129376
• 摩尔折射率: 78.1533 cm^3
• 极化性: 28.028687 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.67
• LOG S: -1.96
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3