2-hydroxy-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 545343
• 分子式: C17H15F3N2O2
• 平均质量: 336.3084096
• 单一同位素质量: 336.10856239
• SMILES: N1(C(=O)C(c2ccc(C(F)(F)F)cc2)O)CC(C1)c1ncccc1
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H15F3N2O2/c18-17(19,20)13-6-4-11(5-7-13)15(23)16(24)22-9-12(10-22)14-3-1-2-8-21-14/h1-8,12,15,23H,9-10H2
• InChIKey: ZPAXBJNQWBAZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(pyridin-2-yl)azetidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
• 别名: 2-oxo-2-[3-(2-pyridinyl)-1-azetidinyl]-1-[4-(trifluoromethyl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 12.417685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9871969
• LogD (pH = 7.4): 2.0197346
• Log P: 2.0201712
• 摩尔折射率: 81.0139 cm^3
• 极化性: 30.433214 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.57
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4