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

• ChemBase编号: 858967
• 分子式: C17H18FN3O3
• 平均质量: 331.3415232
• 单一同位素质量: 331.13321967
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC1(CCN(CC1)c1ncccn1)C(=O)O)F
• InChI: InChI=1S/C17H18FN3O3/c1-12-3-4-13(18)14(11-12)24-17(15(22)23)5-9-21(10-6-17)16-19-7-2-8-20-16/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,22,23)
• InChIKey: WJWRUOZAROURQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8689415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7738712
• LogD (pH = 7.4): -0.5480039
• Log P: 2.2444642
• 摩尔折射率: 86.4631 cm^3
• 极化性: 32.291264 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: 3.19
• LOG S: -3.94
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4