5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 627244
• 分子式: C17H18F3N3O2S
• 平均质量: 385.4039296
• 单一同位素质量: 385.10718249
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(C(F)(F)F)ccc2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2S/c1-26-10-14-21-16(25-22-14)12-5-6-15(24)23(9-12)8-11-3-2-4-13(7-11)17(18,19)20/h2-4,7,12H,5-6,8-10H2,1H3
• InChIKey: PFDUOQCKXLLVHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.358708
• LogD (pH = 7.4): 3.358708
• Log P: 3.358708
• 摩尔折射率: 94.0035 cm^3
• 极化性: 34.48929 Å^3
• 极化表面积: 59.23 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: 2.3
• LOG S: -3.97
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6