5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenylpiperidin-2-one

• ChemBase编号: 525617
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCN1C(=O)OCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCOC1=O)(C)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-17(14-5-3-2-4-6-14)8-7-15(20)19(13-17)10-9-18-11-12-22-16(18)21/h2-6H,7-13H2,1H3
• InChIKey: RZUFGZIZXPYCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 里宾斯基五规则: true
• 质子供体: 0
• LogD (pH = 5.5): 1.658718
• LogD (pH = 7.4): 1.6587181
• Log P: 1.6587181
• 摩尔折射率: 82.6652 cm^3
• 极化性: 32.245594 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.44
• 极化表面积: 49.85 Å^2