1-methanesulfonyl-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 663233
• 分子式: C15H20F3NO2S
• 平均质量: 335.3850096
• 单一同位素质量: 335.11668455
• SMILES: S(=O)(=O)(N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H20F3NO2S/c1-22(20,21)19-9-3-5-13(11-19)8-7-12-4-2-6-14(10-12)15(16,17)18/h2,4,6,10,13H,3,5,7-9,11H2,1H3
• InChIKey: KJURBIJQGGZEJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methanesulfonyl-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-methanesulfonyl-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 1-(methylsulfonyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0282314
• LogD (pH = 7.4): 3.0282314
• Log P: 3.0282314
• 摩尔折射率: 79.7446 cm^3
• 极化性: 30.68552 Å^3
• 极化表面积: 37.38 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.78
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3