ethyl 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine-1-carboxylate

• ChemBase编号: 629009
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCN(C(=O)OCC)CC2)cccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H18N6O3/c1-2-24-15(23)21-9-7-20(8-10-21)14(22)12-6-4-3-5-11(12)13-16-18-19-17-13/h3-6H,2,7-10H2,1H3,(H,16,17,18,19)
• InChIKey: CJLYNLLEHQFHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-[2-(1H-tetrazol-5-yl)benzoyl]piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 4.1332445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5875331
• LogD (pH = 7.4): -1.000561
• Log P: 0.6019113
• 摩尔折射率: 98.9855 cm^3
• 极化性: 32.642803 Å^3
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 4