ethyl 4-({[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate

• ChemBase编号: 424198
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: n1(c2cc(NC(=O)NC3CCN(C(=O)OCC)CC3)c(cc2)F)cnnc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C17H21FN6O3/c1-2-27-17(26)23-7-5-12(6-8-23)21-16(25)22-15-9-13(3-4-14(15)18)24-10-19-20-11-24/h3-4,9-12H,2,5-8H2,1H3,(H2,21,22,25)
• InChIKey: CMLMLVOWKTYAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]carbamoyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-[({[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]amino}carbonyl)amino]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.4211035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27616486
• LogD (pH = 7.4): 0.27626002
• Log P: 0.27630103
• 摩尔折射率: 108.9699 cm^3
• 极化性: 36.392246 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: 0.81
• LOG S: -2.64
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5