5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 252806
• 分子式: C13H22N4OS
• 平均质量: 282.40498
• 单一同位素质量: 282.15143234
• SMILES: n1(c(nnc1S)N1CCC(CC1)C)CC1OCCC1
• Canonical SMILES: CC1CCN(CC1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C13H22N4OS/c1-10-4-6-16(7-5-10)12-14-15-13(19)17(12)9-11-3-2-8-18-11/h10-11H,2-9H2,1H3,(H,15,19)
• InChIKey: DIUJAUGZVPKJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-methylpiperidin-1-yl)-4-(tetrahydrofuran-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD08691152
• PubChem SID: 164308716
• PubChem CID: 16227436

理论计算性质

• Acid pKa: 8.118808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2423797
• LogD (pH = 7.4): 2.1708837
• Log P: 2.2437255
• 摩尔折射率: 80.456 cm^3
• 极化性: 29.89376 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.112

产品相关信息

• 纯度: 95%