1-(5,6-dimethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 585241
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(c(c(ncn1)C)C)N1CCC(C(=O)O)(Oc2c(F)cccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncnc(c1C)C)Oc1ccccc1F
• InChI: InChI=1S/C18H20FN3O3/c1-12-13(2)20-11-21-16(12)22-9-7-18(8-10-22,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,11H,7-10H2,1-2H3,(H,23,24)
• InChIKey: IAAXMXVNJAMNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.472629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.78466827
• LogD (pH = 7.4): -0.34382668
• Log P: 0.89110667
• 摩尔折射率: 91.4221 cm^3
• 极化性: 34.04194 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: 2.45
• LOG S: -3.42
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4