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

• ChemBase编号: 723682
• 分子式: C29H25FN4O3
• 平均质量: 496.5322032
• 单一同位素质量: 496.1910689
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)c2oc(cc2)Oc2ccccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(o1)Oc1ccccc1)nccc2
• InChI: InChI=1S/C29H25FN4O3/c30-21-10-8-20(9-11-21)19-26-32-24-7-4-16-31-28(24)34(26)22-14-17-33(18-15-22)29(35)25-12-13-27(37-25)36-23-5-2-1-3-6-23/h1-13,16,22H,14-15,17-19H2
• InChIKey: WCCYCPQSNQPHHC-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-phenoxyfuran-2-carbonyl)piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-(5-phenoxyfuran-2-carbonyl)piperidine
• 别名: 2-(4-fluorobenzyl)-3-[1-(5-phenoxy-2-furoyl)-4-piperidinyl]-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4902387
• LogD (pH = 7.4): 4.4907694
• Log P: 4.490776
• 摩尔折射率: 135.3177 cm^3
• 极化性: 52.21132 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -6.95
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6