2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase编号: 346118
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1(c(C(=O)N)ccc(n1)C(F)(F)F)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: NC(=O)c1ccc(nc1N1CCCC(C1)c1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)11-4-3-10(12(19)24)14(22-11)23-7-1-2-9(8-23)13-20-5-6-21-13/h3-6,9H,1-2,7-8H2,(H2,19,24)(H,20,21)
• InChIKey: USQWSTHYTUQWTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• 别名: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-6-(trifluoromethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.214251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0341686
• LogD (pH = 7.4): 1.8487183
• Log P: 2.0026183
• 摩尔折射率: 82.361 cm^3
• 极化性: 29.461758 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.27
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 4