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

• ChemBase编号: 448960
• 分子式: C25H24F3N3O
• 平均质量: 439.4727696
• 单一同位素质量: 439.18714706
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(c2c(cnc(n2)C)Cc2ccccc2)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C25H24F3N3O/c1-17-29-15-21(13-18-7-3-2-4-8-18)23(30-17)20-10-6-12-31(16-20)24(32)19-9-5-11-22(14-19)25(26,27)28/h2-5,7-9,11,14-15,20H,6,10,12-13,16H2,1H3
• InChIKey: LRVBOJXZSPOUKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 5-benzyl-2-methyl-4-{1-[3-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 5-benzyl-2-methyl-4-{1-[3-(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): 5.323662
• LogD (pH = 7.4): 5.3237977
• Log P: 5.323799
• 摩尔折射率: 118.1631 cm^3
• 极化性: 43.533455 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -6.97
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4