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

• ChemBase编号: 501216
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: n1c(onc1C(C)C)C1N(Cc2c(cc(c(c2)OC)SC)OC)CCCC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCCCC1c1onc(n1)C(C)C)OC
• InChI: InChI=1S/C20H29N3O3S/c1-13(2)19-21-20(26-22-19)15-8-6-7-9-23(15)12-14-10-17(25-4)18(27-5)11-16(14)24-3/h10-11,13,15H,6-9,12H2,1-5H3
• InChIKey: XDYPUFHGIHLFEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9711416
• LogD (pH = 7.4): 4.5358634
• Log P: 4.5509176
• 摩尔折射率: 110.5548 cm^3
• 极化性: 42.248497 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.82
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 7