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

• ChemBase编号: 621075
• 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(n3nccc3)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)nccc2
• InChI: InChI=1S/C28H25FN6O/c29-22-8-4-20(5-9-22)19-26-32-25-3-1-14-30-27(25)35(26)24-12-17-33(18-13-24)28(36)21-6-10-23(11-7-21)34-16-2-15-31-34/h1-11,14-16,24H,12-13,17-19H2
• InChIKey: YETZLAVAYKKVER-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-pyrazol-1-yl)benzoyl]piperidine
• IUPAC传统名: 4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}-1-[4-(pyrazol-1-yl)benzoyl]piperidine
• 别名: 2-(4-fluorobenzyl)-3-{1-[4-(1H-pyrazol-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): 3.926175
• LogD (pH = 7.4): 3.926762
• Log P: 3.9267695
• 摩尔折射率: 135.7944 cm^3
• 极化性: 52.07501 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: 3.68
• LOG S: -7.36
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5