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

• ChemBase编号: 847636
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: C1(=O)N(CC(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)14-5-1-3-12(9-14)16(25)13-4-2-6-22(10-13)15(24)11-23-7-8-27-17(23)26/h1,3,5,9,13H,2,4,6-8,10-11H2
• InChIKey: LRNLGFMTBYVIFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.255037
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8443284
• LogD (pH = 7.4): 1.8443284
• Log P: 1.8443284
• 摩尔折射率: 89.6328 cm^3
• 极化性: 33.572582 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -2.8
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4