3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine

• ChemBase编号: 573953
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)N1CCCC(C1)c1nncn1C
• InChI: InChI=1S/C17H19N7O/c1-22-12-18-20-16(22)13-6-5-9-23(10-13)17(25)15-11-24(21-19-15)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3
• InChIKey: OHUVJVIEJKAIHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(4-methyl-1,2,4-triazol-3-yl)-1-(1-phenyl-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0553019
• LogD (pH = 7.4): 1.055458
• Log P: 1.05546
• 摩尔折射率: 95.4271 cm^3
• 极化性: 35.1549 Å^3
• 极化表面积: 81.73 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: 0
• Log P: -0.27
• LOG S: -2.74
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3