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

• ChemBase编号: 750420
• 分子式: C22H24F3NO2S
• 平均质量: 423.4916696
• 单一同位素质量: 423.14798467
• SMILES: C(c1cc(CC2(CCN(C(=O)CSc3ccccc3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3NO2S/c23-22(24,25)18-6-4-5-17(13-18)14-21(16-27)9-11-26(12-10-21)20(28)15-29-19-7-2-1-3-8-19/h1-8,13,27H,9-12,14-16H2
• InChIKey: ATNDXQUNKUBWNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0214043
• LogD (pH = 7.4): 4.0214043
• Log P: 4.0214043
• 摩尔折射率: 110.2748 cm^3
• 极化性: 41.552166 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.25
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6