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

• ChemBase编号: 409685
• 分子式: C18H22N8O2
• 平均质量: 382.41968
• 单一同位素质量: 382.18657198
• SMILES: n1(nnnc1C)c1ccc(NC(=O)N2CCC(Cc3nc(no3)C)CC2)cc1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)C(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C18H22N8O2/c1-12-19-17(28-22-12)11-14-7-9-25(10-8-14)18(27)20-15-3-5-16(6-4-15)26-13(2)21-23-24-26/h3-6,14H,7-11H2,1-2H3,(H,20,27)
• InChIKey: KYZPJJXOJXRMSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6571207
• LogD (pH = 7.4): 1.6571214
• Log P: 1.6571214
• 摩尔折射率: 106.8192 cm^3
• 极化性: 38.368233 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.34
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 4