3-(methanesulfonylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine

• ChemBase编号: 437083
• 分子式: C15H20F3NO3S
• 平均质量: 351.3844096
• 单一同位素质量: 351.11159917
• SMILES: S(=O)(=O)(CC1CN(Cc2c(OC(F)(F)F)cccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H20F3NO3S/c1-23(20,21)11-12-5-4-8-19(9-12)10-13-6-2-3-7-14(13)22-15(16,17)18/h2-3,6-7,12H,4-5,8-11H2,1H3
• InChIKey: GJCDWHMGKYHHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine
• IUPAC传统名: 3-(methanesulfonylmethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}piperidine
• 别名: 3-[(methylsulfonyl)methyl]-1-[2-(trifluoromethoxy)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9703853
• LogD (pH = 7.4): 2.521364
• Log P: 2.535766
• 摩尔折射率: 78.3032 cm^3
• 极化性: 31.874983 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.55
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6