4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methyl-5-propylpyrimidine

• ChemBase编号: 581483
• 分子式: C20H23F2N3O
• 平均质量: 359.4129264
• 单一同位素质量: 359.18091881
• SMILES: c1(N2CC(C(=O)c3c(ccc(c3)F)F)CCC2)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCCC(C1)C(=O)c1cc(F)ccc1F)C
• InChI: InChI=1S/C20H23F2N3O/c1-3-5-14-11-23-13(2)24-20(14)25-9-4-6-15(12-25)19(26)17-10-16(21)7-8-18(17)22/h7-8,10-11,15H,3-6,9,12H2,1-2H3
• InChIKey: BHDOEIXPGONWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-[3-(2,5-difluorobenzoyl)piperidin-1-yl]-2-methyl-5-propylpyrimidine
• 别名: (2,5-difluorophenyl)[1-(2-methyl-5-propylpyrimidin-4-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.200906
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.047723
• LogD (pH = 7.4): 4.8219395
• Log P: 4.8531256
• 摩尔折射率: 98.8098 cm^3
• 极化性: 36.213028 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5