1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 352762
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN1C(=O)OCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCN1CCOC1=O
• InChI: InChI=1S/C18H22FN3O4/c19-15-4-2-1-3-13(15)11-22-12-14(5-6-16(22)23)17(24)20-7-8-21-9-10-26-18(21)25/h1-4,14H,5-12H2,(H,20,24)
• InChIKey: ARWVQUPCABDRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.792033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44450086
• LogD (pH = 7.4): 0.44450095
• Log P: 0.44450095
• 摩尔折射率: 91.3343 cm^3
• 极化性: 35.074417 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.38
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6