2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 515641
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C1(=O)N(CC(=O)NCC(N2CCCCC2)c2ccccc2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H25N3O3/c22-17(14-21-11-12-24-18(21)23)19-13-16(15-7-3-1-4-8-15)20-9-5-2-6-10-20/h1,3-4,7-8,16H,2,5-6,9-14H2,(H,19,22)
• InChIKey: KQMQNGMQHALISW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-(2-oxo-1,3-oxazolidin-3-yl)-N-(2-phenyl-2-piperidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.4759865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4281155
• LogD (pH = 7.4): 0.3296515
• Log P: 1.4127976
• 摩尔折射率: 91.1613 cm^3
• 极化性: 35.61058 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6