3-benzoyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine

• ChemBase编号: 431971
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(ncnn1CC)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c1-2-21-16(18-13-19-21)12-20-10-6-9-15(11-20)17(22)14-7-4-3-5-8-14/h3-5,7-8,13,15H,2,6,9-12H2,1H3
• InChIKey: GDWLOFXPCZKDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-benzoyl-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: {1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}(phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.49316
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2142768
• LogD (pH = 7.4): 2.036715
• Log P: 2.0692146
• 摩尔折射率: 98.7988 cm^3
• 极化性: 33.1885 Å^3
• 极化表面积: 51.02 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: 2.25
• LOG S: -2.29
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5