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

• ChemBase编号: 708450
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O2/c1-3-15-20-18(23-25(15)2)22-19(27)26-11-9-14(10-12-26)17-21-16(24-28-17)13-7-5-4-6-8-13/h4-8,14H,3,9-12H2,1-2H3,(H,22,23,27)
• InChIKey: IMNGYDAMBBGDCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2466562
• LogD (pH = 7.4): 3.2466333
• Log P: 3.246657
• 摩尔折射率: 128.7463 cm^3
• 极化性: 39.2937 Å^3
• 极化表面积: 101.97 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: 1
• Log P: 1.9
• LOG S: -3.6
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4