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

• ChemBase编号: 317754
• 分子式: C22H23F3N4O4S
• 平均质量: 496.5026296
• 单一同位素质量: 496.1392109
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C1OCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)S(=O)(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1)(F)F
• InChI: InChI=1S/C22H23F3N4O4S/c23-22(24,25)33-16-5-7-17(8-6-16)34(30,31)28-12-9-15(10-13-28)29-20-18(3-1-11-26-20)27-21(29)19-4-2-14-32-19/h1,3,5-8,11,15,19H,2,4,9-10,12-14H2
• InChIKey: XVOPKTCJXIKSGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.9
• LOG S: -5.44
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0

JChem

• 摩尔折射率: 112.3839 cm^3
• 极化性: 45.636307 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4939964
• LogD (pH = 7.4): 3.494043
• Log P: 3.4940436