1-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)pentane-1,4-dione

• ChemBase编号: 568242
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(nc2c1nccc2)Cc1c(C)cccc1)C1CCN(C(=O)CCC(=O)C)CC1
• Canonical SMILES: CC(=O)CCC(=O)N1CCC(CC1)n1c(Cc2ccccc2C)nc2c1nccc2
• InChI: InChI=1S/C24H28N4O2/c1-17-6-3-4-7-19(17)16-22-26-21-8-5-13-25-24(21)28(22)20-11-14-27(15-12-20)23(30)10-9-18(2)29/h3-8,13,20H,9-12,14-16H2,1-2H3
• InChIKey: RPGIURFMZCTAQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-[(2-methylphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)pentane-1,4-dione
• IUPAC传统名: 1-(4-{2-[(2-methylphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)pentane-1,4-dione
• 别名: 5-{4-[2-(2-methylbenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-5-oxo-2-pentanone

理论计算性质

JChem

• Acid pKa: 18.65117
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.511453
• LogD (pH = 7.4): 2.5119777
• Log P: 2.5119843
• 摩尔折射率: 116.0314 cm^3
• 极化性: 45.177414 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -4.2
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6