2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 865806
• 分子式: C21H22ClFN4O2
• 平均质量: 416.8763832
• 单一同位素质量: 416.14153186
• SMILES: n1(c(nc2c1nccc2)COC)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)Cc1c(F)cccc1Cl)nccc2
• InChI: InChI=1S/C21H22ClFN4O2/c1-29-13-19-25-18-6-3-9-24-21(18)27(19)14-7-10-26(11-8-14)20(28)12-15-16(22)4-2-5-17(15)23/h2-6,9,14H,7-8,10-13H2,1H3
• InChIKey: FRDWZWWZCITRNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-1-{4-[2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}ethanone
• 别名: 3-{1-[(2-chloro-6-fluorophenyl)acetyl]-4-piperidinyl}-2-(methoxymethyl)-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): 2.416644
• LogD (pH = 7.4): 2.4166992
• Log P: 2.4167
• 摩尔折射率: 108.0204 cm^3
• 极化性: 41.997498 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.53
• LOG S: -4.5
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4