N-[2-(dimethylamino)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 684059
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nnn(c1)CC1CCCNC1)C
• InChI: InChI=1S/C13H24N6O/c1-18(2)7-6-15-13(20)12-10-19(17-16-12)9-11-4-3-5-14-8-11/h10-11,14H,3-9H2,1-2H3,(H,15,20)
• InChIKey: BJAXEIKPLKRPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.733286
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.473791
• LogD (pH = 7.4): -4.25346
• Log P: -0.50675625
• 摩尔折射率: 89.8162 cm^3
• 极化性: 29.782652 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.64
• LOG S: -2.01
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6