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

• ChemBase编号: 748821
• 分子式: C20H20F3NO3
• 平均质量: 379.3729096
• 单一同位素质量: 379.13952817
• SMILES: C(c1cc(C2(CCN(C(=O)COc3ccccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)COc1ccccc1
• InChI: InChI=1S/C20H20F3NO3/c21-20(22,23)16-6-4-5-15(13-16)19(26)9-11-24(12-10-19)18(25)14-27-17-7-2-1-3-8-17/h1-8,13,26H,9-12,14H2
• InChIKey: QVDIVSCQORNFIA-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-phenoxyethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-phenoxyethanone
• 别名: 1-(phenoxyacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929023
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7781172
• LogD (pH = 7.4): 2.7781172
• Log P: 2.7781172
• 摩尔折射率: 94.4216 cm^3
• 极化性: 35.646107 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5