N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 460451
• 分子式: C21H28F3N3O3
• 平均质量: 427.4605296
• 单一同位素质量: 427.20827643
• SMILES: C1(=O)N(CC(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)CCO1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C)CN1CCOC1=O
• InChI: InChI=1S/C21H28F3N3O3/c1-25(19(28)15-27-11-12-30-20(27)29)14-17-6-9-26(10-7-17)8-5-16-3-2-4-18(13-16)21(22,23)24/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: HBQSWTGTZSZMGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]acetamide
• 别名: N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 18.419607
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8122011
• LogD (pH = 7.4): 0.80482143
• Log P: 2.3616126
• 摩尔折射率: 107.2245 cm^3
• 极化性: 40.326553 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7