5,5-dimethyl-3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 478058
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(CCn2nccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C17H24N4O4/c1-17(2)15(23)21(16(24)25-17)12-14(22)20-10-4-3-6-13(20)7-11-19-9-5-8-18-19/h5,8-9,13H,3-4,6-7,10-12H2,1-2H3
• InChIKey: AZBGUFJKGFPOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-oxo-2-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-(2-oxo-2-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 16.057314
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8220769
• LogD (pH = 7.4): 0.8222113
• Log P: 0.82221305
• 摩尔折射率: 100.5704 cm^3
• 极化性: 34.73535 Å^3
• 极化表面积: 84.74 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.88
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5