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

• ChemBase编号: 431562
• 分子式: C17H22F3NO4
• 平均质量: 361.3560896
• 单一同位素质量: 361.15009285
• SMILES: C(c1cc(C2(CCN(C(=O)COCCOC)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: COCCOCC(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NO4/c1-24-9-10-25-12-15(22)21-7-5-16(23,6-8-21)13-3-2-4-14(11-13)17(18,19)20/h2-4,11,23H,5-10,12H2,1H3
• InChIKey: ADOLOKUYFWCRLC-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-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 1-[(2-methoxyethoxy)acetyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0401167
• LogD (pH = 7.4): 1.0401165
• Log P: 1.0401167
• 摩尔折射率: 85.9564 cm^3
• 极化性: 32.428684 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.99
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7