4-(2-fluoro-5-methylphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 847196
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2nc3c(nc2)cccc3)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1cnc2c(n1)cccc2)C(=O)O)F
• InChI: InChI=1S/C21H20FN3O3/c1-14-6-7-15(22)18(12-14)28-21(20(26)27)8-10-25(11-9-21)19-13-23-16-4-2-3-5-17(16)24-19/h2-7,12-13H,8-11H2,1H3,(H,26,27)
• InChIKey: LQVTVBJZMKITKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluoro-5-methylphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluoro-5-methylphenoxy)-1-(quinoxalin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluoro-5-methylphenoxy)-1-quinoxalin-2-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6552842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1027095
• LogD (pH = 7.4): 0.6669108
• Log P: 3.6983938
• 摩尔折射率: 101.5587 cm^3
• 极化性: 39.718555 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.87
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4