4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine

• ChemBase编号: 621668
• 分子式: C21H23F3N4O2S
• 平均质量: 452.4931296
• 单一同位素质量: 452.14938166
• SMILES: S(=O)(=O)(N1CCC(n2c(nc3c2nccc3)C(C)C)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(c1nc2c(n1C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)nccc2)C
• InChI: InChI=1S/C21H23F3N4O2S/c1-14(2)19-26-18-7-4-10-25-20(18)28(19)16-8-11-27(12-9-16)31(29,30)17-6-3-5-15(13-17)21(22,23)24/h3-7,10,13-14,16H,8-9,11-12H2,1-2H3
• InChIKey: QYDFITGYFKPLAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}-1-[3-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 2-isopropyl-3-(1-{[3-(trifluoromethyl)phenyl]sulfonyl}-4-piperidinyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7398632
• LogD (pH = 7.4): 3.7406602
• Log P: 3.7406704
• 摩尔折射率: 110.749 cm^3
• 极化性: 42.944626 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 3.76
• LOG S: -6.23
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2