1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 581991
• 分子式: C15H18F3NO3
• 平均质量: 317.3035296
• 单一同位素质量: 317.1238781
• SMILES: C(c1cc(C2(CCN(C(=O)COC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: COCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO3/c1-22-10-13(20)19-7-5-14(21,6-8-19)11-3-2-4-12(9-11)15(16,17)18/h2-4,9,21H,5-8,10H2,1H3
• InChIKey: YHEVZBLPPPJWFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 1-(methoxyacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0870922
• LogD (pH = 7.4): 1.087092
• Log P: 1.0870922
• 摩尔折射率: 74.9129 cm^3
• 极化性: 28.041632 Å^3
• 极化表面积: 49.77 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: 1.41
• LOG S: -2.72
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4