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

• ChemBase编号: 523447
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C18H21N7O2/c1-12-19-17(22-24(12)2)21-18(26)25-10-8-14(9-11-25)16-20-15(23-27-16)13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,21,22,26)
• InChIKey: QGAJQDFLUPPSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-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: 11.651766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5976863
• LogD (pH = 7.4): 2.5976634
• Log P: 2.597687
• 摩尔折射率: 124.1194 cm^3
• 极化性: 37.459892 Å^3
• 极化表面积: 101.97 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: 6
• 质子供体: 1
• Log P: 1.37
• LOG S: -3.05
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 3