2-(3-fluoro-4-hydroxyphenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 564664
• 分子式: C16H15FN2O2
• 平均质量: 286.3009032
• 单一同位素质量: 286.11175595
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C16H15FN2O2/c17-14-6-11(3-4-15(14)20)7-16(21)19-9-13(10-19)12-2-1-5-18-8-12/h1-6,8,13,20H,7,9-10H2
• InChIKey: FUSZVHDZXARLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 2-fluoro-4-{2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethyl}phenol

理论计算性质

JChem

• Log P: 1.3744302
• 摩尔折射率: 76.4294 cm^3
• 极化性: 28.991966 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.407038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2892737
• LogD (pH = 7.4): 1.332777

Provided by Chembridge

• Log P: 0.97
• LOG S: -0.24
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1