N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 455628
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(=O)N(CCNC(=O)c2ccc(cc2)C2CNCCC2)CCO1
• Canonical SMILES: O=C1OCCN1CCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H23N3O3/c21-16(19-8-9-20-10-11-23-17(20)22)14-5-3-13(4-6-14)15-2-1-7-18-12-15/h3-6,15,18H,1-2,7-12H2,(H,19,21)
• InChIKey: FZMNQSJKCLFMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.120456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2944975
• LogD (pH = 7.4): -1.5831652
• Log P: 0.9238859
• 摩尔折射率: 87.322 cm^3
• 极化性: 33.484104 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.27
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5