2-(2-chlorophenyl)-1-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-hydroxyethan-1-one

• ChemBase编号: 675865
• 分子式: C26H24ClFN4O2
• 平均质量: 478.9457632
• 单一同位素质量: 478.15718193
• SMILES: n1(c(nc2c1nccc2)Cc1ccc(F)cc1)C1CCN(C(=O)C(c2c(Cl)cccc2)O)CC1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c(n1C1CCN(CC1)C(=O)C(c1ccccc1Cl)O)nccc2
• InChI: InChI=1S/C26H24ClFN4O2/c27-21-5-2-1-4-20(21)24(33)26(34)31-14-11-19(12-15-31)32-23(16-17-7-9-18(28)10-8-17)30-22-6-3-13-29-25(22)32/h1-10,13,19,24,33H,11-12,14-16H2
• InChIKey: ARWAWJMPKYDOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-1-(4-{2-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-hydroxyethan-1-one
• IUPAC传统名: 2-(2-chlorophenyl)-1-(4-{2-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-hydroxyethanone
• 别名: 1-(2-chlorophenyl)-2-{4-[2-(4-fluorobenzyl)-3H-imidazo[4,5-b]pyridin-3-yl]-1-piperidinyl}-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.24614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7094655
• LogD (pH = 7.4): 3.7099898
• Log P: 3.7100027
• 摩尔折射率: 127.6271 cm^3
• 极化性: 49.561085 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.31
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5