N-(2,3-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 723263
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(c(F)ccc1)F
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cccc(c1F)F
• InChI: InChI=1S/C16H17F2N3O2/c1-10-9-13(20-23-10)14-7-2-3-8-21(14)16(22)19-12-6-4-5-11(17)15(12)18/h4-6,9,14H,2-3,7-8H2,1H3,(H,19,22)
• InChIKey: IGWKNEHPQKBCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2,3-difluorophenyl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.174683
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.042539
• LogD (pH = 7.4): 3.0424714
• Log P: 3.0425408
• 摩尔折射率: 82.3933 cm^3
• 极化性: 29.800644 Å^3
• 极化表面积: 58.37 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: 2.07
• LOG S: -3.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2