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

• ChemBase编号: 790756
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1(nnnc1C)Cc1ccc(C(=O)N2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)Cn1nnnc1C
• InChI: InChI=1S/C17H22N6O3/c1-3-26-17(25)22-10-8-21(9-11-22)16(24)15-6-4-14(5-7-15)12-23-13(2)18-19-20-23/h4-7H,3,8-12H2,1-2H3
• InChIKey: GRQCSFJXDVDPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5483543
• LogD (pH = 7.4): 0.548355
• Log P: 0.548355
• 摩尔折射率: 108.1532 cm^3
• 极化性: 35.494648 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: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.32
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5