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

• ChemBase编号: 615244
• 分子式: C29H26FN5O2
• 平均质量: 495.5474432
• 单一同位素质量: 495.20705332
• SMILES: c1(C(=O)N2CCC(n3c(nc4c3nccc4)Cc3ccc(F)cc3)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1c(C)onc1c1ccccc1)nccc2
• InChI: InChI=1S/C29H26FN5O2/c1-19-26(27(33-37-19)21-6-3-2-4-7-21)29(36)34-16-13-23(14-17-34)35-25(18-20-9-11-22(30)12-10-20)32-24-8-5-15-31-28(24)35/h2-12,15,23H,13-14,16-18H2,1H3
• InChIKey: PRBJPSDMVYHAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• 别名: 2-(4-fluorobenzyl)-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): 4.4375954
• LogD (pH = 7.4): 4.4381266
• Log P: 4.4381337
• 摩尔折射率: 138.7886 cm^3
• 极化性: 53.704384 Å^3
• 极化表面积: 77.05 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: 3.78
• LOG S: -6.36
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5