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

• ChemBase编号: 335132
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)c2c(noc2C)c2ccccc2)CC1)C1CCC1
• Canonical SMILES: Cc1onc(c1C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCC1)c1ccccc1
• InChI: InChI=1S/C26H27N5O2/c1-17-22(23(29-33-17)18-7-3-2-4-8-18)26(32)30-15-12-20(13-16-30)31-24(19-9-5-10-19)28-21-11-6-14-27-25(21)31/h2-4,6-8,11,14,19-20H,5,9-10,12-13,15-16H2,1H3
• InChIKey: OBJZBPVEDWFOPA-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-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC传统名: 4-{2-cyclobutylimidazo[4,5-b]pyridin-3-yl}-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 2-cyclobutyl-3-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-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): 3.6847303
• LogD (pH = 7.4): 3.6854475
• Log P: 3.6854565
• 摩尔折射率: 125.8505 cm^3
• 极化性: 49.26249 Å^3
• 极化表面积: 77.05 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: 3.07
• LOG S: -6.5
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4