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

• ChemBase编号: 738950
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2ccc(c3nc(no3)CC)cc2)CC1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H23N7O2/c1-3-16-22-18(28-25-16)14-4-6-15(7-5-14)21-19(27)26-10-8-13(9-11-26)17-20-12(2)23-24-17/h4-7,13H,3,8-11H2,1-2H3,(H,21,27)(H,20,23,24)
• InChIKey: HOQOXVGYEFZUKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1439004
• LogD (pH = 7.4): 3.13644
• Log P: 3.1441083
• 摩尔折射率: 118.0829 cm^3
• 极化性: 39.287952 Å^3
• 极化表面积: 112.83 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.19
• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 4