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

• ChemBase编号: 860452
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1(nnnc1)c1cc(C(=O)N2CCN(C(=O)OCC)CC2)cc(c1)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1cc(cc(c1)n1cnnn1)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N6O3/c1-3-31-22(30)27-10-8-26(9-11-27)21(29)19-12-18(17-6-4-16(2)5-7-17)13-20(14-19)28-15-23-24-25-28/h4-7,12-15H,3,8-11H2,1-2H3
• InChIKey: MNXRTLZOVSBMAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-methylphenyl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[4'-methyl-5-(1H-tetrazol-1-yl)-3-biphenylyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5194223
• LogD (pH = 7.4): 2.5194223
• Log P: 2.5194223
• 摩尔折射率: 118.7356 cm^3
• 极化性: 45.260857 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.56
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3