5-(4-fluorophenyl)-2-methyl-4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine

• ChemBase编号: 643822
• 分子式: C24H21F4N3O
• 平均质量: 443.4366528
• 单一同位素质量: 443.16207519
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(c2c(cnc(n2)C)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C24H21F4N3O/c1-15-29-13-21(16-6-10-20(25)11-7-16)22(30-15)18-3-2-12-31(14-18)23(32)17-4-8-19(9-5-17)24(26,27)28/h4-11,13,18H,2-3,12,14H2,1H3
• InChIKey: ZSNBBSNMUWNOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-2-methyl-4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-2-methyl-4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 5-(4-fluorophenyl)-2-methyl-4-{1-[4-(trifluoromethyl)benzoyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.050402
• LogD (pH = 7.4): 5.050529
• Log P: 5.050531
• 摩尔折射率: 113.7785 cm^3
• 极化性: 42.807697 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 4.15
• LOG S: -7.32
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3