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

• ChemBase编号: 668277
• 分子式: C20H22F3N3O2S
• 平均质量: 425.4677896
• 单一同位素质量: 425.13848262
• SMILES: C(c1cc(CC2(CCN(C(=O)CSc3ncccn3)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)C(=O)CSc1ncccn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2S/c21-20(22,23)16-4-1-3-15(11-16)12-19(14-27)5-9-26(10-6-19)17(28)13-29-18-24-7-2-8-25-18/h1-4,7-8,11,27H,5-6,9-10,12-14H2
• InChIKey: UEOIZUIEUXTNKL-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-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(hydroxymethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: {1-[(2-pyrimidinylthio)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7766154
• LogD (pH = 7.4): 2.776679
• Log P: 2.7766798
• 摩尔折射率: 106.8851 cm^3
• 极化性: 39.898098 Å^3
• 极化表面积: 66.32 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: 2.14
• LOG S: -4.74
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6