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

• ChemBase编号: 833419
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3nc(on3)CC)CC2)cc1
• Canonical SMILES: CCc1onc(n1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H22N8O2/c1-2-17-21-16(22-28-17)11-25-9-7-13(8-10-25)18(27)20-14-3-5-15(6-4-14)26-12-19-23-24-26/h3-6,12-13H,2,7-11H2,1H3,(H,20,27)
• InChIKey: RNJAWHMFPWITCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.945746
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8664029
• LogD (pH = 7.4): 1.5449809
• Log P: 1.5663983
• 摩尔折射率: 107.3892 cm^3
• 极化性: 38.896194 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: 0.77
• LOG S: -2.65
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6