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

• ChemBase编号: 431629
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(onc1CSC)CN1C(=O)CCC(C1)(c1ccccc1)C
• Canonical SMILES: CSCc1noc(n1)CN1CC(C)(CCC1=O)c1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c1-17(13-6-4-3-5-7-13)9-8-16(21)20(12-17)10-15-18-14(11-23-2)19-22-15/h3-7H,8-12H2,1-2H3
• InChIKey: GBXQHCIOSRVIRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8422956
• LogD (pH = 7.4): 2.842296
• Log P: 2.842296
• 摩尔折射率: 92.3806 cm^3
• 极化性: 35.15081 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -3.79
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5