2-(3-fluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 755013
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)Cc2cc(F)ccc2)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C21H24FNO2/c22-19-8-4-7-17(13-19)15-21(25)23-11-9-18(10-12-23)20(24)14-16-5-2-1-3-6-16/h1-8,13,18,20,24H,9-12,14-15H2
• InChIKey: GXBWUWQKVTTXQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(3-fluorophenyl)acetyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2456672
• LogD (pH = 7.4): 3.2456672
• Log P: 3.2456672
• 摩尔折射率: 96.7777 cm^3
• 极化性: 37.165024 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.43
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5