1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 545758
• 分子式: C21H23F2NO2S
• 平均质量: 391.4746264
• 单一同位素质量: 391.14175642
• SMILES: N1(C(=O)CSc2ccccc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CSc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H23F2NO2S/c22-17-8-7-16(19(23)11-17)12-21(15-25)9-4-10-24(14-21)20(26)13-27-18-5-2-1-3-6-18/h1-3,5-8,11,25H,4,9-10,12-15H2
• InChIKey: ZAQQOGJVGUSXIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-(phenylsulfanyl)ethanone
• 别名: {3-(2,4-difluorobenzyl)-1-[(phenylthio)acetyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059419
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.584867
• LogD (pH = 7.4): 3.584867
• Log P: 3.584867
• 摩尔折射率: 104.5799 cm^3
• 极化性: 39.977806 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6