2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 602218
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(oc(nn1)CC)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C14H18N6O2/c1-2-11-17-18-14(22-11)20-8-6-19(7-9-20)13-10(12(15)21)4-3-5-16-13/h3-5H,2,6-9H2,1H3,(H2,15,21)
• InChIKey: VERWPZVIYQIDIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(5-ethyl-1,3,4-oxadiazol-2-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.39360705
• LogD (pH = 7.4): 0.5340973
• Log P: 0.53624517
• 摩尔折射率: 83.7367 cm^3
• 极化性: 29.58107 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.52
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4