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

• ChemBase编号: 516982
• 分子式: C15H20F3NO3S
• 平均质量: 351.3844096
• 单一同位素质量: 351.11159917
• SMILES: S(=O)(=O)(N1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)S(=O)(=O)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H20F3NO3S/c1-23(21,22)19-8-6-14(11-20,7-9-19)10-12-4-2-3-5-13(12)15(16,17)18/h2-5,20H,6-11H2,1H3
• InChIKey: URQOMHHPYBDCAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methanesulfonyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methanesulfonyl-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methanol
• 别名: {1-(methylsulfonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.524985
• LogD (pH = 7.4): 1.524985
• Log P: 1.524985
• 摩尔折射率: 81.4704 cm^3
• 极化性: 31.38265 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.23
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3