2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 712914
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C21H23F2NO2/c22-18-7-6-17(19(23)14-18)13-21(26)24-10-8-16(9-11-24)20(25)12-15-4-2-1-3-5-15/h1-7,14,16,20,25H,8-13H2
• InChIKey: YESKGQXKMSBRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
• 别名: 1-{1-[(2,4-difluorophenyl)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): 3.388369
• LogD (pH = 7.4): 3.3883693
• Log P: 3.3883693
• 摩尔折射率: 96.9941 cm^3
• 极化性: 36.850624 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: 3.3
• LOG S: -4.64
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5