3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 339232
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: C1(=O)N(CC(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CCO1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C22H24N2O3/c25-20(16-23-14-15-27-21(23)26)24-13-7-12-22(17-24,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11H,7,12-17H2
• InChIKey: UPACVPXJJYVMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-(3,3-diphenylpiperidin-1-yl)-2-oxoethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.3764
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8441706
• LogD (pH = 7.4): 2.8441706
• Log P: 2.8441706
• 摩尔折射率: 113.3102 cm^3
• 极化性: 39.984676 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4