5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,3-oxazolidin-2-one

• ChemBase编号: 329087
• 分子式: C17H22N2O3
• 平均质量: 302.36818
• 单一同位素质量: 302.16304257
• SMILES: C1(CCN(CC2OC(=O)NC2)CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)CC1CNC(=O)O1)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-13(20)17(14-5-3-2-4-6-14)7-9-19(10-8-17)12-15-11-18-16(21)22-15/h2-6,15H,7-12H2,1H3,(H,18,21)
• InChIKey: AAPXDZJPTKYKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 5-[(4-acetyl-4-phenylpiperidin-1-yl)methyl]-1,3-oxazolidin-2-one
• 别名: 5-[(4-acetyl-4-phenyl-1-piperidinyl)methyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.190683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5927307
• LogD (pH = 7.4): 1.1630204
• Log P: 1.81212
• 摩尔折射率: 83.2355 cm^3
• 极化性: 32.629486 Å^3
• 极化表面积: 58.64 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: 1.43
• LOG S: -1.62
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4