1-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 383487
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-22-8-6-21-16(22)12-3-2-7-23(9-12)15(26)11-24-10-13(17(18,19)20)4-5-14(24)25/h4-6,8,10,12H,2-3,7,9,11H2,1H3
• InChIKey: LQEDWUDHZGCNSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-5-(trifluoromethyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 16.287619
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06178438
• LogD (pH = 7.4): 0.58981484
• Log P: 0.62059957
• 摩尔折射率: 89.7911 cm^3
• 极化性: 32.712517 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.05
• LOG S: -2.78
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4