N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-(trifluoromethyl)piperidine-1-carboxamide

• ChemBase编号: 659890
• 分子式: C11H16F3N5O
• 平均质量: 291.2728496
• 单一同位素质量: 291.13069482
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(C(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(F)(F)F)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C11H16F3N5O/c1-7-15-9(17-18(7)2)16-10(20)19-5-3-4-8(6-19)11(12,13)14/h8H,3-6H2,1-2H3,(H,16,17,20)
• InChIKey: KXSOMYXVIFUQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.650871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4411193
• LogD (pH = 7.4): 1.4410965
• Log P: 1.44112
• 摩尔折射率: 79.2498 cm^3
• 极化性: 23.85252 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.89
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1