5-ethyl-4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine

• ChemBase编号: 468573
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(N2CC(C(=O)c3cc(c(cc3)OC)F)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)C(=O)c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O2/c1-4-14-11-22-13(2)23-20(14)24-9-5-6-16(12-24)19(25)15-7-8-18(26-3)17(21)10-15/h7-8,10-11,16H,4-6,9,12H2,1-3H3
• InChIKey: CBQPALZSBHUNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine
• IUPAC传统名: 5-ethyl-4-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-2-methylpyrimidine
• 别名: [1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-3-yl](3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.225603
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2800345
• LogD (pH = 7.4): 4.0581145
• Log P: 4.0898314
• 摩尔折射率: 100.4556 cm^3
• 极化性: 37.203896 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.67
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5