3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 408340
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: n12c(nnc1cccc2)C1CCN(C(=O)CN2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1cccc2)CN1CCOC1=O
• InChI: InChI=1S/C16H19N5O3/c22-14(11-20-9-10-24-16(20)23)19-7-4-12(5-8-19)15-18-17-13-3-1-2-6-21(13)15/h1-3,6,12H,4-5,7-11H2
• InChIKey: NVOGMKRTEFVQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• IUPAC传统名: 3-[2-oxo-2-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidin-1-yl)ethyl]-1,3-oxazolidin-2-one
• 别名: 3-[2-oxo-2-(4-[1,2,4]triazolo[4,3-a]pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.388184
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.79834896
• LogD (pH = 7.4): -0.79816073
• Log P: -0.79815835
• 摩尔折射率: 87.9456 cm^3
• 极化性: 32.555817 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.15
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3