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

• ChemBase编号: 704252
• 分子式: C28H25FN6O
• 平均质量: 480.5361032
• 单一同位素质量: 480.20738767
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1)nccc2
• InChI: InChI=1S/C28H25FN6O/c29-22-7-3-20(4-8-22)18-26-32-25-2-1-13-31-27(25)35(26)24-11-15-33(16-12-24)28(36)21-5-9-23(10-6-21)34-17-14-30-19-34/h1-10,13-14,17,19,24H,11-12,15-16,18H2
• InChIKey: KEFAFMJUGCOSAP-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-[4-(1H-imidazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-[4-(imidazol-1-yl)benzoyl]piperidine
• 别名: 2-(4-fluorobenzyl)-3-{1-[4-(1H-imidazol-1-yl)benzoyl]-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): 3.1282403
• LogD (pH = 7.4): 3.57156
• Log P: 3.6041155
• 摩尔折射率: 145.3811 cm^3
• 极化性: 52.08361 Å^3
• 极化表面积: 68.84 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: 2.95
• LOG S: -7.01
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5