4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 612138
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N8/c1-22-12-17-18-15(22)11-13-7-9-23(10-8-13)16-19-20-21-24(16)14-5-3-2-4-6-14/h2-6,12-13H,7-11H2,1H3
• InChIKey: MFUNRINEPJPDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-(1-phenyl-1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5281448
• LogD (pH = 7.4): 1.5290749
• Log P: 1.5290868
• 摩尔折射率: 95.7745 cm^3
• 极化性: 34.33243 Å^3
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4