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

• ChemBase编号: 558274
• 分子式: C22H23F3N4O2S
• 平均质量: 464.5038296
• 单一同位素质量: 464.14938166
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC(n2c(nc3c2nccc3)C2CCC2)CC1
• Canonical SMILES: FC(c1ccccc1S(=O)(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)(F)F
• InChI: InChI=1S/C22H23F3N4O2S/c23-22(24,25)17-7-1-2-9-19(17)32(30,31)28-13-10-16(11-14-28)29-20(15-5-3-6-15)27-18-8-4-12-26-21(18)29/h1-2,4,7-9,12,15-16H,3,5-6,10-11,13-14H2
• InChIKey: SCCBNXADGPVHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-cyclobutyl-3H-imidazo[4,5-b]pyridin-3-yl}-1-[2-(trifluoromethyl)benzenesulfonyl]piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-[2-(trifluoromethyl)benzenesulfonyl]piperidine
• 别名: 2-cyclobutyl-3-(1-{[2-(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): 3.7207878
• LogD (pH = 7.4): 3.721504
• Log P: 3.7215133
• 摩尔折射率: 113.5478 cm^3
• 极化性: 44.061924 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: 3.33
• LOG S: -6.18
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3