1-ethyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 669737
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1(c(nnn1)CNC(=O)C1CN(C(=O)CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C16H20N6O2/c1-2-21-11-12(8-9-15(21)23)16(24)17-10-14-18-19-20-22(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,17,24)
• InChIKey: VJWYOYZLKNJUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-6-oxo-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]piperidine-3-carboxamide
• 别名: 1-ethyl-6-oxo-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.176157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07589259
• LogD (pH = 7.4): 0.075892076
• Log P: 0.07589272
• 摩尔折射率: 90.1835 cm^3
• 极化性: 33.946514 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.95
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5