2-hydroxy-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one

• ChemBase编号: 599789
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1[nH]nc(n1)C)O
• InChI: InChI=1S/C13H22N4O2S/c1-9-14-12(16-15-9)10-3-6-17(7-4-10)13(19)11(18)5-8-20-2/h10-11,18H,3-8H2,1-2H3,(H,14,15,16)
• InChIKey: KETUWHRTBDCGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 4-(methylthio)-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 9.1367855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43163306
• LogD (pH = 7.4): 0.42417356
• Log P: 0.43184066
• 摩尔折射率: 81.2669 cm^3
• 极化性: 30.63505 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -2.8
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5