2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 537308
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: C(=O)(N1CCC(Oc2c(C)cccc2)CC1)C(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCC(CC1)Oc1ccccc1C)O
• InChI: InChI=1S/C20H22FNO3/c1-14-4-2-3-5-18(14)25-17-10-12-22(13-11-17)20(24)19(23)15-6-8-16(21)9-7-15/h2-9,17,19,23H,10-13H2,1H3
• InChIKey: IMXPYPGDVIAOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.414511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8445797
• LogD (pH = 7.4): 2.8445754
• Log P: 2.8445797
• 摩尔折射率: 93.5612 cm^3
• 极化性: 36.01385 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: 3.52
• LOG S: -4.71
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4