3-[2-(2-oxo-5,5-diphenylpiperidin-1-yl)ethyl]-1,3-oxazinan-2-one

• ChemBase编号: 583824
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: N1(CC(CCC1=O)(c1ccccc1)c1ccccc1)CCN1C(=O)OCCC1
• Canonical SMILES: O=C1CCC(CN1CCN1CCCOC1=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-21-12-13-23(19-8-3-1-4-9-19,20-10-5-2-6-11-20)18-25(21)16-15-24-14-7-17-28-22(24)27/h1-6,8-11H,7,12-18H2
• InChIKey: KZLORZJQBWSYRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8524818
• LogD (pH = 7.4): 2.8524818
• Log P: 2.8524818
• 摩尔折射率: 118.12 cm^3
• 极化性: 41.826313 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.01
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5