2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}piperidin-1-yl)-5-(trifluoromethyl)pyridine

• ChemBase编号: 794778
• 分子式: C17H20F3N5
• 平均质量: 351.3694096
• 单一同位素质量: 351.16708033
• SMILES: c12c([nH]cn1)CCN(C2)C1CCN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: FC(c1ccc(nc1)N1CCC(CC1)N1CCc2c(C1)nc[nH]2)(F)F
• InChI: InChI=1S/C17H20F3N5/c18-17(19,20)12-1-2-16(21-9-12)24-6-3-13(4-7-24)25-8-5-14-15(10-25)23-11-22-14/h1-2,9,11,13H,3-8,10H2,(H,22,23)
• InChIKey: RQPYHFLANJJQJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}piperidin-1-yl)-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}piperidin-1-yl)-5-(trifluoromethyl)pyridine
• 别名: 5-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.070020206
• LogD (pH = 7.4): 1.4125834
• Log P: 1.7813926
• 摩尔折射率: 90.4107 cm^3
• 极化性: 32.775 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.85
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3