N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 785917
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1c(N2C(=O)OCC2)cccc1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C20H22N4O3/c25-19(23-11-4-3-8-17(23)15-6-5-10-21-14-15)22-16-7-1-2-9-18(16)24-12-13-27-20(24)26/h1-2,5-7,9-10,14,17H,3-4,8,11-13H2,(H,22,25)
• InChIKey: DUDYVQWFMFDRBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2226841
• LogD (pH = 7.4): 2.290279
• Log P: 2.2912393
• 摩尔折射率: 101.2925 cm^3
• 极化性: 38.37234 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.96
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3