5-(4-methylphenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 373538
• 分子式: C23H20F3N3O
• 平均质量: 411.4196096
• 单一同位素质量: 411.15584694
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)C)cncn3)CCC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Cc1ccc(cc1)c1cncnc1C1CCCN(C1)C(=O)c1cc(F)c(cc1F)F
• InChI: InChI=1S/C23H20F3N3O/c1-14-4-6-15(7-5-14)18-11-27-13-28-22(18)16-3-2-8-29(12-16)23(30)17-9-20(25)21(26)10-19(17)24/h4-7,9-11,13,16H,2-3,8,12H2,1H3
• InChIKey: LAWSWXXZOCRCSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-(4-methylphenyl)-4-[1-(2,4,5-trifluorobenzoyl)piperidin-3-yl]pyrimidine
• 别名: 5-(4-methylphenyl)-4-[1-(2,4,5-trifluorobenzoyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4934464
• LogD (pH = 7.4): 4.49346
• Log P: 4.49346
• 摩尔折射率: 108.6544 cm^3
• 极化性: 41.155293 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: 3.46
• LOG S: -6.39
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3