5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]pyrimidine

• ChemBase编号: 315624
• 分子式: C28H23F3N4O
• 平均质量: 488.5036296
• 单一同位素质量: 488.18239604
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3c(C)cccc3)c3cnccc3)CC2)c(c(ccc1F)F)F
• Canonical SMILES: Cc1ccccc1c1cnc(nc1C1CCN(CC1)C(=O)c1c(F)ccc(c1F)F)c1cccnc1
• InChI: InChI=1S/C28H23F3N4O/c1-17-5-2-3-7-20(17)21-16-33-27(19-6-4-12-32-15-19)34-26(21)18-10-13-35(14-11-18)28(36)24-22(29)8-9-23(30)25(24)31/h2-9,12,15-16,18H,10-11,13-14H2,1H3
• InChIKey: XDNVEUSGJUOLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]pyrimidine
• IUPAC传统名: 5-(2-methylphenyl)-2-(pyridin-3-yl)-4-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]pyrimidine
• 别名: 5-(2-methylphenyl)-2-(3-pyridinyl)-4-[1-(2,3,6-trifluorobenzoyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 142.0626 cm^3
• 极化性: 50.5029 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.420875
• LogD (pH = 7.4): 5.429477
• Log P: 5.4295883

Provided by Chembridge

• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.72
• LOG S: -7.42