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

• ChemBase编号: 838182
• 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)NC2CN(CCc3ccccc3)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C18H25N3O3/c22-17(14-21-11-12-24-18(21)23)19-16-7-4-9-20(13-16)10-8-15-5-2-1-3-6-15/h1-3,5-6,16H,4,7-14H2,(H,19,22)
• InChIKey: MNDPZNWYDWOSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.572445
• LogD (pH = 7.4): 0.18723583
• Log P: 1.2568902
• 摩尔折射率: 91.3153 cm^3
• 极化性: 35.538113 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: 2.3
• LOG S: -2.19
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6