benzyl 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase编号: 337430
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)OCc2ccccc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-3-22-16(19-20(2)17(22)23)15-9-11-21(12-10-15)18(24)25-13-14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
• InChIKey: YMVQHGRMTDFECN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• 别名: benzyl 4-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3015862
• LogD (pH = 7.4): 2.3015862
• Log P: 2.3015862
• 摩尔折射率: 93.9413 cm^3
• 极化性: 35.965122 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.1
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5