2-({1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 792573
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(Oc2ncccn2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1(CC1(C)C)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C21H24FN3O2/c1-20(2)14-21(20,16-6-3-4-7-17(16)22)18(26)25-12-8-15(9-13-25)27-19-23-10-5-11-24-19/h3-7,10-11,15H,8-9,12-14H2,1-2H3
• InChIKey: GXEXMQRIOPPTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-[(1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.023923
• LogD (pH = 7.4): 3.0239332
• Log P: 3.0239334
• 摩尔折射率: 100.0891 cm^3
• 极化性: 38.497196 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.7
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4