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

• ChemBase编号: 679552
• 分子式: C27H27FN4O
• 平均质量: 442.5278832
• 单一同位素质量: 442.21688972
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)c2ccc(c3cc(F)ccc3)cc2)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F)nccc2
• InChI: InChI=1S/C27H27FN4O/c1-2-5-25-30-24-8-4-15-29-26(24)32(25)23-13-16-31(17-14-23)27(33)20-11-9-19(10-12-20)21-6-3-7-22(28)18-21/h3-4,6-12,15,18,23H,2,5,13-14,16-17H2,1H3
• InChIKey: YQLBEGHCIZPFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-fluorophenyl)benzoyl]-4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC传统名: 1-[4-(3-fluorophenyl)benzoyl]-4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidine
• 别名: 3-{1-[(3'-fluoro-4-biphenylyl)carbonyl]-4-piperidinyl}-2-propyl-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): 4.7979455
• LogD (pH = 7.4): 4.7989287
• Log P: 4.798941
• 摩尔折射率: 127.0749 cm^3
• 极化性: 50.046543 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 4.32
• LOG S: -7.52
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3