1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 597028
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: n1c(noc1CN1CCC(Sc2ccc(cc2)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)Sc1ccc(cc1)C
• InChI: InChI=1S/C22H25N3O2S/c1-16-3-9-19(10-4-16)28-20-11-13-25(14-12-20)15-21-23-22(24-27-21)17-5-7-18(26-2)8-6-17/h3-10,20H,11-15H2,1-2H3
• InChIKey: IVPTXPVFLKSGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(4-methylphenyl)thio]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.33

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9762244
• LogD (pH = 7.4): 4.5392604
• Log P: 4.8072157
• 摩尔折射率: 125.8376 cm^3
• 极化性: 44.483234 Å^3
• 极化表面积: 51.39 Å^2