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

• ChemBase编号: 684297
• 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)CCC)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(F)(F)F)nccc2
• InChI: InChI=1S/C21H23F3N4O2S/c1-2-4-19-26-18-5-3-12-25-20(18)28(19)16-10-13-27(14-11-16)31(29,30)17-8-6-15(7-9-17)21(22,23)24/h3,5-9,12,16H,2,4,10-11,13-14H2,1H3
• InChIKey: GSSSATWYBGAUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 4-{2-propylimidazo[4,5-b]pyridin-3-yl}-1-[4-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 2-propyl-3-(1-{[4-(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): 3.6412573
• LogD (pH = 7.4): 3.6422403
• Log P: 3.6422527
• 摩尔折射率: 110.7755 cm^3
• 极化性: 42.944668 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.89
• LOG S: -6.17
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2