1-(5-fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase编号: 724559
• 分子式: C10H12FN3O3
• 平均质量: 241.2189832
• 单一同位素质量: 241.08626948
• SMILES: c1(N2CCC(C(=O)O)(CC2)O)ncc(cn1)F
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1ncc(cn1)F
• InChI: InChI=1S/C10H12FN3O3/c11-7-5-12-9(13-6-7)14-3-1-10(17,2-4-14)8(15)16/h5-6,17H,1-4H2,(H,15,16)
• InChIKey: XXKXYJUGHUSIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid
• 别名: 1-(5-fluoropyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.080228
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3973794
• LogD (pH = 7.4): -3.4625688
• Log P: 0.003457323
• 摩尔折射率: 57.162 cm^3
• 极化性: 21.044867 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -0.85
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 2