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

• ChemBase编号: 325577
• 分子式: C27H21F3N4O
• 平均质量: 474.4770496
• 单一同位素质量: 474.16674597
• SMILES: c1(C(=O)N2CCC(c3nc(ncc3c3ccccc3)c3cnccc3)CC2)c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1C(=O)N1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1)F
• InChI: InChI=1S/C27H21F3N4O/c28-22-14-24(30)23(29)13-20(22)27(35)34-11-8-18(9-12-34)25-21(17-5-2-1-3-6-17)16-32-26(33-25)19-7-4-10-31-15-19/h1-7,10,13-16,18H,8-9,11-12H2
• InChIKey: SWLZIYJCJBNYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9210634
• LogD (pH = 7.4): 4.9296703
• Log P: 4.9297814
• 摩尔折射率: 137.0214 cm^3
• 极化性: 48.73961 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -7.18
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4