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

• ChemBase编号: 760123
• 分子式: C15H20F3NO2S
• 平均质量: 335.3850096
• 单一同位素质量: 335.11668455
• SMILES: S(=O)(=O)(CC1CN(Cc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: CS(=O)(=O)CC1CCCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H20F3NO2S/c1-22(20,21)11-13-5-3-7-19(10-13)9-12-4-2-6-14(8-12)15(16,17)18/h2,4,6,8,13H,3,5,7,9-11H2,1H3
• InChIKey: BHIMJONIDQJAEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1309556
• LogD (pH = 7.4): 1.9502869
• Log P: 1.9825027
• 摩尔折射率: 81.2066 cm^3
• 极化性: 31.113523 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.11
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5