3-(3,4-dimethoxybenzoyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidine

• ChemBase编号: 638951
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)ncn[nH]1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C17H20N4O4/c1-24-13-6-5-11(8-14(13)25-2)15(22)12-4-3-7-21(9-12)17(23)16-18-10-19-20-16/h5-6,8,10,12H,3-4,7,9H2,1-2H3,(H,18,19,20)
• InChIKey: JDQIDAJNKCNPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(1H-1,2,4-triazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(2H-1,2,4-triazole-3-carbonyl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(1H-1,2,4-triazol-5-ylcarbonyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 6.165002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8516219
• LogD (pH = 7.4): -0.17291836
• Log P: 0.9343621
• 摩尔折射率: 92.2399 cm^3
• 极化性: 34.183834 Å^3
• 极化表面积: 97.41 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: 1
• Log P: 0.52
• LOG S: -2.15
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 5