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

• ChemBase编号: 704290
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(nnnc1)c1cc(NC(=O)C2CN(Cc3nnc(o3)CC)CCC2)ccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCCC(C1)C(=O)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H22N8O2/c1-2-16-21-22-17(28-16)11-25-8-4-5-13(10-25)18(27)20-14-6-3-7-15(9-14)26-12-19-23-24-26/h3,6-7,9,12-13H,2,4-5,8,10-11H2,1H3,(H,20,27)
• InChIKey: WPSUFOUEWBQSDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.728069
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.0794666
• LogD (pH = 7.4): 0.32813814
• Log P: 0.49359366
• 摩尔折射率: 107.361 cm^3
• 极化性: 38.897804 Å^3
• 极化表面积: 114.86 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: 1
• Log P: 0.39
• LOG S: -2.32
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6