tert-butyl 4-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate

• ChemBase编号: 801659
• 分子式: C11H19N5O2
• 平均质量: 253.30086
• 单一同位素质量: 253.15387487
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)c1n[nH]nn1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]nn1)OC(C)(C)C
• InChI: InChI=1S/C11H19N5O2/c1-11(2,3)18-10(17)16-6-4-8(5-7-16)9-12-14-15-13-9/h8H,4-7H2,1-3H3,(H,12,13,14,15)
• InChIKey: YATXQENSVJAHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-(2H-1,2,3,4-tetrazol-5-yl)piperidine-1-carboxylate
• 别名: TERT-BUTYL 4-(2H-TETRAZOL-5-YL)PIPERIDINE-1-CARBOXYLATE

理论计算性质

• Acid pKa: 6.348026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3131653
• LogD (pH = 7.4): 0.39974102
• Log P: 1.3690629
• 摩尔折射率: 68.0602 cm^3
• 极化性: 25.054113 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%