(1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 758701
• 分子式: C20H24F3N3OS
• 平均质量: 411.4842696
• 单一同位素质量: 411.15921806
• SMILES: C(c1c(CC2(CCN(Cc3cnc(nc3)SC)CC2)CO)cccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(nc1)SC)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H24F3N3OS/c1-28-18-24-11-15(12-25-18)13-26-8-6-19(14-27,7-9-26)10-16-4-2-3-5-17(16)20(21,22)23/h2-5,11-12,27H,6-10,13-14H2,1H3
• InChIKey: FWAHZUJRVSHNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-{[2-(methylthio)-5-pyrimidinyl]methyl}-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9594686
• LogD (pH = 7.4): 3.5795975
• Log P: 3.9110177
• 摩尔折射率: 107.58 cm^3
• 极化性: 40.12239 Å^3
• 极化表面积: 49.25 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: 3.27
• LOG S: -4.09
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5