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

• ChemBase编号: 414663
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(c1cc(C2(CCN(C(=O)Cc3cnccc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)16-5-1-4-15(12-16)18(26)6-9-24(10-7-18)17(25)11-14-3-2-8-23-13-14/h1-5,8,12-13,26H,6-7,9-11H2
• InChIKey: NICRFIWDSKOUBN-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-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 1-(3-pyridinylacetyl)-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7968471
• LogD (pH = 7.4): 1.8767341
• Log P: 1.877881
• 摩尔折射率: 91.0245 cm^3
• 极化性: 34.070248 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: 1.79
• LOG S: -2.08
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4