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

• ChemBase编号: 376005
• 分子式: C25H24F3N3O
• 平均质量: 439.4727696
• 单一同位素质量: 439.18714706
• SMILES: C(=O)(N1CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F)c1cccc(c1)C
• InChI: InChI=1S/C25H24F3N3O/c1-16-7-5-8-18(13-16)21-14-29-17(2)30-23(21)19-9-6-12-31(15-19)24(32)20-10-3-4-11-22(20)25(26,27)28/h3-5,7-8,10-11,13-14,19H,6,9,12,15H2,1-2H3
• InChIKey: GSEORQAOEQXREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[2-(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): 5.403241
• LogD (pH = 7.4): 5.4033656
• Log P: 5.403367
• 摩尔折射率: 118.6033 cm^3
• 极化性: 44.840126 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: 4.5
• LOG S: -7.2
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3