3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-{[4-(methylsulfanyl)phenyl]methyl}piperidine

• ChemBase编号: 723654
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n1c(onc1CCOC)C1CN(Cc2ccc(SC)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H25N3O2S/c1-22-11-9-17-19-18(23-20-17)15-4-3-10-21(13-15)12-14-5-7-16(24-2)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3
• InChIKey: CJIKFPJKBYSWPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.65833193
• LogD (pH = 7.4): 2.4491742
• Log P: 3.428402
• 摩尔折射率: 99.8358 cm^3
• 极化性: 37.816963 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7