1-(4,6-dimethylpyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 443262
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc(F)ccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1nc(C)cc(n1)C)C(=O)O
• InChI: InChI=1S/C18H20FN3O3/c1-12-10-13(2)21-17(20-12)22-8-6-18(7-9-22,16(23)24)25-15-5-3-4-14(19)11-15/h3-5,10-11H,6-9H2,1-2H3,(H,23,24)
• InChIKey: FGLQXMJOWXEVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4,6-dimethylpyrimidin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4711096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5611282
• LogD (pH = 7.4): -0.75402987
• Log P: 1.0562743
• 摩尔折射率: 90.6049 cm^3
• 极化性: 34.044037 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: 3.75
• LOG S: -4.53
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4