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

• ChemBase编号: 690222
• 分子式: C23H25F3N4O
• 平均质量: 430.4660096
• 单一同位素质量: 430.1980461
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C1CCC1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)(F)F
• InChI: InChI=1S/C23H25F3N4O/c24-23(25,26)31-19-8-6-16(7-9-19)15-29-13-10-18(11-14-29)30-21(17-3-1-4-17)28-20-5-2-12-27-22(20)30/h2,5-9,12,17-18H,1,3-4,10-11,13-15H2
• InChIKey: XSTUBGALPDQMJS-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-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-{[4-(trifluoromethoxy)phenyl]methyl}piperidine
• 别名: 2-cyclobutyl-3-{1-[4-(trifluoromethoxy)benzyl]-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): 2.2316988
• LogD (pH = 7.4): 3.9701211
• Log P: 5.1627903
• 摩尔折射率: 107.2358 cm^3
• 极化性: 42.67319 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -6.0
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5