ethyl 4-({[4-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase编号: 644441
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(ncnc1)c1ccc(NC(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C17H22N6O3/c1-2-26-17(25)22-9-7-14(8-10-22)21-16(24)20-13-3-5-15(6-4-13)23-12-18-11-19-23/h3-6,11-12,14H,2,7-10H2,1H3,(H2,20,21,24)
• InChIKey: RAXHNYIYECCSQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[4-(1H-1,2,4-triazol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[4-(1,2,4-triazol-1-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[({[4-(1H-1,2,4-triazol-1-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 14.645174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7300873
• LogD (pH = 7.4): 0.7301839
• Log P: 0.73018515
• 摩尔折射率: 98.1247 cm^3
• 极化性: 36.641884 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.54
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5