2-(2,3-difluorophenyl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 709173
• 分子式: C16H14F2N2O
• 平均质量: 288.2919664
• 单一同位素质量: 288.10741952
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C16H14F2N2O/c17-14-3-1-2-12(16(14)18)8-15(21)20-9-13(10-20)11-4-6-19-7-5-11/h1-7,13H,8-10H2
• InChIKey: DNCXBPDKADCPPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-[3-(pyridin-4-yl)azetidin-1-yl]ethanone
• 别名: 4-{1-[(2,3-difluorophenyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7063679
• LogD (pH = 7.4): 1.8189957
• Log P: 1.8206974
• 摩尔折射率: 74.6649 cm^3
• 极化性: 28.073034 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.27
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3