ethyl 1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate

• ChemBase编号: 365476
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nc(c2oc(cc2)C)cnn1)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nncc(n1)c1ccc(o1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-22-15(21)12-5-4-8-20(10-12)16-18-13(9-17-19-16)14-7-6-11(2)23-14/h6-7,9,12H,3-5,8,10H2,1-2H3
• InChIKey: RPHBUQUCPMFKQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-(5-methylfuran-2-yl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[5-(5-methyl-2-furyl)-1,2,4-triazin-3-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8813931
• LogD (pH = 7.4): 1.881399
• Log P: 1.8813992
• 摩尔折射率: 87.0106 cm^3
• 极化性: 33.175655 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.46
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 3