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

• ChemBase编号: 503337
• 分子式: C15H25N7O3
• 平均质量: 351.4041
• 单一同位素质量: 351.2018877
• SMILES: n1(nnnc1)CC(=O)N1CC(N2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cn1cnnn1
• InChI: InChI=1S/C15H25N7O3/c1-2-25-15(24)20-8-6-19(7-9-20)13-4-3-5-21(10-13)14(23)11-22-12-16-17-18-22/h12-13H,2-11H2,1H3
• InChIKey: HHWVTJHXIIOFCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1595254
• LogD (pH = 7.4): -1.0635743
• Log P: -0.9945734
• 摩尔折射率: 103.1586 cm^3
• 极化性: 34.481873 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 0.96
• LOG S: -0.45
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 3