1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 655259
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)12-1-2-13(24)23(9-12)10-14(25)22-7-3-11(4-8-22)15-20-5-6-21-15/h1-2,5-6,9,11H,3-4,7-8,10H2,(H,20,21)
• InChIKey: NSNIEASNHLLQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.895965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.52723974
• LogD (pH = 7.4): 0.19576918
• Log P: 0.24101605
• 摩尔折射率: 85.0484 cm^3
• 极化性: 30.977037 Å^3
• 极化表面积: 69.3 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: 0.76
• LOG S: -2.43
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4