4-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine

• ChemBase编号: 330242
• 分子式: C23H20F3N3O
• 平均质量: 411.4196096
• 单一同位素质量: 411.15584694
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cc(F)ccc1F)c1ccc(cc1)F
• InChI: InChI=1S/C23H20F3N3O/c1-14-27-12-20(15-4-6-17(24)7-5-15)22(28-14)16-3-2-10-29(13-16)23(30)19-11-18(25)8-9-21(19)26/h4-9,11-12,16H,2-3,10,13H2,1H3
• InChIKey: ONQICTDCXRVMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• IUPAC传统名: 4-[1-(2,5-difluorobenzoyl)piperidin-3-yl]-5-(4-fluorophenyl)-2-methylpyrimidine
• 别名: 4-[1-(2,5-difluorobenzoyl)-3-piperidinyl]-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4660196
• LogD (pH = 7.4): 4.466147
• Log P: 4.4661484
• 摩尔折射率: 108.2376 cm^3
• 极化性: 41.157993 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -6.76
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3