2-(4-acetylphenoxy)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one

• ChemBase编号: 673792
• 分子式: C23H26FNO4
• 平均质量: 399.4552432
• 单一同位素质量: 399.18458654
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)COc1ccc(cc1)C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H26FNO4/c1-17(27)19-5-9-21(10-6-19)29-14-22(28)25-12-2-11-23(15-25,16-26)13-18-3-7-20(24)8-4-18/h3-10,26H,2,11-16H2,1H3
• InChIKey: UMDLWVUQLOEMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-acetylphenoxy)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-acetylphenoxy)-1-{3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}ethanone
• 别名: 1-(4-{2-[3-(4-fluorobenzyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethoxy}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.021286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.525258
• LogD (pH = 7.4): 2.525258
• Log P: 2.525258
• 摩尔折射率: 108.323 cm^3
• 极化性: 41.679985 Å^3
• 极化表面积: 66.84 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: 2.52
• LOG S: -3.8
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7