3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 824012
• 分子式: C17H19F3N2O4
• 平均质量: 372.3389696
• 单一同位素质量: 372.12969176
• SMILES: C1(=O)N(CC(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)CCO1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)CN1CCOC1=O
• InChI: InChI=1S/C17H19F3N2O4/c18-17(19,20)13-3-1-2-12(10-13)16(25)4-6-21(7-5-16)14(23)11-22-8-9-26-15(22)24/h1-3,10,25H,4-9,11H2
• InChIKey: PTUNOLPPYPZCTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC传统名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• 别名: 3-(2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-oxoethyl)-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.92997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8273727
• LogD (pH = 7.4): 0.8273726
• Log P: 0.8273727
• 摩尔折射率: 85.8143 cm^3
• 极化性: 32.309444 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.27
• LOG S: -3.0
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4