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

• ChemBase编号: 839278
• 分子式: C14H16F3NO3
• 平均质量: 303.2769496
• 单一同位素质量: 303.10822804
• SMILES: C(c1cc(C2(CCN(C(=O)CO)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO3/c15-14(16,17)11-3-1-2-10(8-11)13(21)4-6-18(7-5-13)12(20)9-19/h1-3,8,19,21H,4-7,9H2
• InChIKey: AMYOIKYABWPOKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.455412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.44396564
• LogD (pH = 7.4): 0.4439653
• Log P: 0.44396567
• 摩尔折射率: 70.1617 cm^3
• 极化性: 26.170025 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.07
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3