5,6-dimethyl-3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 627792
• 分子式: C21H21F3N2O3
• 平均质量: 406.3982496
• 单一同位素质量: 406.1504272
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C21H21F3N2O3/c1-12-10-17(19(28)25-13(12)2)20(29)26-9-3-4-15(11-26)18(27)14-5-7-16(8-6-14)21(22,23)24/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,25,28)
• InChIKey: AQCNMYZJMOSNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 5,6-dimethyl-3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 5,6-dimethyl-3-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5510523
• LogD (pH = 7.4): 2.5509582
• Log P: 2.5510542
• 摩尔折射率: 103.855 cm^3
• 极化性: 37.745354 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.77
• 极化表面积: 70.24 Å^2
• 可自由旋转的化学键: 3