1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 495681
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C19H22FN3O3/c1-2-17-21-10-7-14(22-17)13-23-11-8-19(9-12-23,18(24)25)26-16-6-4-3-5-15(16)20/h3-7,10H,2,8-9,11-13H2,1H3,(H,24,25)
• InChIKey: PTOJBLKISPOGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(2-ethylpyrimidin-4-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8230317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.26800236
• LogD (pH = 7.4): -0.6608867
• Log P: -0.26049852
• 摩尔折射率: 94.3191 cm^3
• 极化性: 36.318096 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.32
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6