1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 416511
• 分子式: C16H18F3N3O4
• 平均质量: 373.3270296
• 单一同位素质量: 373.12494073
• SMILES: c1(c(=O)n(CC(=O)N2CCC(N3C(=O)OCC3)CC2)ccc1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O4/c17-16(18,19)12-2-1-5-21(14(12)24)10-13(23)20-6-3-11(4-7-20)22-8-9-26-15(22)25/h1-2,5,11H,3-4,6-10H2
• InChIKey: HDFZUGAKYCBWJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-{2-oxo-2-[4-(2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.293644
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17962497
• LogD (pH = 7.4): -0.17962497
• Log P: -0.17962497
• 摩尔折射率: 85.3087 cm^3
• 极化性: 31.43147 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4