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

• ChemBase编号: 640871
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2CCC(n3cnnc3)CC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H21N7O2/c1-2-16-22-17(27-23-16)14-5-3-4-6-15(14)21-18(26)24-9-7-13(8-10-24)25-11-19-20-12-25/h3-6,11-13H,2,7-10H2,1H3,(H,21,26)
• InChIKey: WGQKWNAWZXIRNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.999251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3027592
• LogD (pH = 7.4): 1.3030071
• Log P: 1.303021
• 摩尔折射率: 113.9488 cm^3
• 极化性: 37.544563 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.34
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4