4-(2-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 824806
• 分子式: C17H18FN3O4
• 平均质量: 347.3409232
• 单一同位素质量: 347.12813429
• SMILES: n1c(N2CCC(C(=O)O)(Oc3c(F)cccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C17H18FN3O4/c1-24-14-6-9-19-16(20-14)21-10-7-17(8-11-21,15(22)23)25-13-5-3-2-4-12(13)18/h2-6,9H,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: CDSNSOASOFAQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-fluorophenoxy)-1-(4-methoxypyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0983284
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5620284
• LogD (pH = 7.4): -0.647772
• Log P: 1.3774444
• 摩尔折射率: 88.1986 cm^3
• 极化性: 33.09317 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.37
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5