N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 756860
• 分子式: C15H17F2N3O3
• 平均质量: 325.3105864
• 单一同位素质量: 325.12379786
• SMILES: C(=O)(N1CCC(N2C(=O)OCC2)CC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCC(CC1)N1CCOC1=O
• InChI: InChI=1S/C15H17F2N3O3/c16-10-1-2-13(12(17)9-10)18-14(21)19-5-3-11(4-6-19)20-7-8-23-15(20)22/h1-2,9,11H,3-8H2,(H,18,21)
• InChIKey: NXJDCYWUIHWCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
• 别名: N-(2,4-difluorophenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.52969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3116329
• LogD (pH = 7.4): 1.3116027
• Log P: 1.3116333
• 摩尔折射率: 79.2008 cm^3
• 极化性: 29.244492 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.38
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2