N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 647329
• 分子式: C12H21N5O
• 平均质量: 251.32804
• 单一同位素质量: 251.17461032
• SMILES: c1(C(=O)NC2CC(NC(C2)(C)C)(C)C)[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C12H21N5O/c1-11(2)5-8(6-12(3,4)16-11)14-10(18)9-7-13-17-15-9/h7-8,16H,5-6H2,1-4H3,(H,14,18)(H,13,15,17)
• InChIKey: SEUAKFXOZUCDAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1583366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5082264
• LogD (pH = 7.4): -1.8466188
• Log P: -1.8287241
• 摩尔折射率: 70.2254 cm^3
• 极化性: 26.495161 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.14
• LOG S: -2.01
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 2