6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 356204
• 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(c2cc(ncn2)O)CC1)c1c(F)cccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCN(CC1)C(=O)C1(CC1(C)C)c1ccccc1F
• InChI: InChI=1S/C21H24FN3O2/c1-20(2)12-21(20,15-5-3-4-6-16(15)22)19(27)25-9-7-14(8-10-25)17-11-18(26)24-13-23-17/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,23,24,26)
• InChIKey: WWAWSPVTXCBTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[1-(2-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-(1-{[1-(2-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperidin-4-yl)pyrimidin-4-ol

理论计算性质

Provided by Chembridge

• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 11.725292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3848977
• LogD (pH = 7.4): 3.3848803
• Log P: 3.3849006
• 摩尔折射率: 100.841 cm^3
• 极化性: 38.41856 Å^3
• 极化表面积: 66.32 Å^2