ethyl 1-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}-4-oxopiperidine-3-carboxylate

• ChemBase编号: 841554
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CC(C(=O)OCC)C(=O)CC2)ccc1
• Canonical SMILES: CCOC(=O)C1CN(CCC1=O)C(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C18H21N5O4/c1-3-27-17(25)14-10-23(8-7-15(14)24)18(26)20-13-6-4-5-12(9-13)16-19-11(2)21-22-16/h4-6,9,14H,3,7-8,10H2,1-2H3,(H,20,26)(H,19,21,22)
• InChIKey: NGACIUFCYVENCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}-4-oxopiperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}-4-oxopiperidine-3-carboxylate
• 别名: ethyl 1-({[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}carbonyl)-4-oxopiperidine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 10.208989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84595275
• LogD (pH = 7.4): 0.8467037
• Log P: 0.6140203
• 摩尔折射率: 110.3892 cm^3
• 极化性: 37.37021 Å^3
• 极化表面积: 117.28 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: 2
• Log P: -0.31
• LOG S: -2.95
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 5