ethyl 4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-amido]piperidine-1-carboxylate

• ChemBase编号: 626265
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: n1(c2ncc(C(=O)NC3CCN(C(=O)OCC)CC3)cc2)cnnc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C16H20N6O3/c1-2-25-16(24)21-7-5-13(6-8-21)20-15(23)12-3-4-14(17-9-12)22-10-18-19-11-22/h3-4,9-11,13H,2,5-8H2,1H3,(H,20,23)
• InChIKey: JSSAGERENIBQKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(4H-1,2,4-triazol-4-yl)pyridine-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(1,2,4-triazol-4-yl)pyridine-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-({[6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]carbonyl}amino)piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.517435
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5435574
• LogD (pH = 7.4): -0.5431456
• Log P: -0.54314035
• 摩尔折射率: 102.4488 cm^3
• 极化性: 33.805668 Å^3
• 极化表面积: 102.24 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: 1
• Log P: -0.26
• LOG S: -2.8
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5