2-(methylsulfanyl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one

• ChemBase编号: 780469
• 分子式: C15H18F3NO2S
• 平均质量: 333.3691296
• 单一同位素质量: 333.10103448
• SMILES: C(c1cc(OC2CCN(C(=O)CSC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2S/c1-22-10-14(20)19-7-5-12(6-8-19)21-13-4-2-3-11(9-13)15(16,17)18/h2-4,9,12H,5-8,10H2,1H3
• InChIKey: OXSDJRIVWRVUOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-[(methylthio)acetyl]-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.560698
• LogD (pH = 7.4): 2.560698
• Log P: 2.560698
• 摩尔折射率: 80.6974 cm^3
• 极化性: 30.394108 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -4.72
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 5