N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 493476
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Nc2c(onc2C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)Nc1c(C)noc1C
• InChI: InChI=1S/C19H22N6O3/c1-12-16(13(2)28-23-12)20-18(26)24-10-8-14(9-11-24)17-21-22-19(27)25(17)15-6-4-3-5-7-15/h3-7,14H,8-11H2,1-2H3,(H,20,26)(H,22,27)
• InChIKey: IFUZCEYDJYNIMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-4-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-4-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.597927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6384261
• LogD (pH = 7.4): 1.6359278
• Log P: 1.6384721
• 摩尔折射率: 104.1524 cm^3
• 极化性: 38.17331 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.24
• 极化表面积: 109.05 Å^2
• 可自由旋转的化学键: 3