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

• ChemBase编号: 723487
• 分子式: C14H25N3O2S
• 平均质量: 299.4322
• 单一同位素质量: 299.16674806
• SMILES: n1c(onc1CSC)CN1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1onc(n1)CSC
• InChI: InChI=1S/C14H25N3O2S/c1-3-5-14(11-18)6-4-7-17(10-14)8-13-15-12(9-20-2)16-19-13/h18H,3-11H2,1-2H3
• InChIKey: JFJSGJSGHFECDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8702974
• LogD (pH = 7.4): 2.0575128
• Log P: 2.1459346
• 摩尔折射率: 83.6368 cm^3
• 极化性: 32.025646 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 2.05
• LOG S: -2.13
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7