ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 395497
• 分子式: C15H25N7O3
• 平均质量: 351.4041
• 单一同位素质量: 351.2018877
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C15H25N7O3/c1-2-25-15(24)21-9-7-20(8-10-21)14(23)12-22-13(16-17-18-22)11-19-5-3-4-6-19/h2-12H2,1H3
• InChIKey: DIGQYLFKDZGSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9544966
• LogD (pH = 7.4): -1.09453
• Log P: -1.0584217
• 摩尔折射率: 103.339 cm^3
• 极化性: 34.480137 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.8
• LOG S: -0.23
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4