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

• ChemBase编号: 705053
• 分子式: C27H21F3N4O
• 平均质量: 474.4770496
• 单一同位素质量: 474.16674597
• SMILES: c1(C(=O)N2CC(c3nc(ncc3c3ccccc3)c3ccncc3)CCC2)c(c(ccc1F)F)F
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCC(C1)c1nc(ncc1c1ccccc1)c1ccncc1)F)F
• InChI: InChI=1S/C27H21F3N4O/c28-21-8-9-22(29)24(30)23(21)27(35)34-14-4-7-19(16-34)25-20(17-5-2-1-3-6-17)15-32-26(33-25)18-10-12-31-13-11-18/h1-3,5-6,8-13,15,19H,4,7,14,16H2
• InChIKey: ILSWLYOODTVKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0731044
• LogD (pH = 7.4): 5.075688
• Log P: 5.075721
• 摩尔折射率: 136.8674 cm^3
• 极化性: 48.73981 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -7.1
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4