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

• ChemBase编号: 410766
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(=O)N(CC(=O)NC2CN(CCCc3ccccc3)CCC2)CCO1
• Canonical SMILES: O=C(CN1CCOC1=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-18(15-22-12-13-25-19(22)24)20-17-9-5-11-21(14-17)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,17H,4-5,8-15H2,(H,20,23)
• InChIKey: YGCKTIUAOYAUCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428028
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.281908
• LogD (pH = 7.4): 0.43961316
• Log P: 1.7014588
• 摩尔折射率: 95.9163 cm^3
• 极化性: 37.377224 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7