2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 461838
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H23N5O2S/c1-3-14-19-16(21-20-14)25-11-15(23)22-8-6-17(24,7-9-22)13-5-4-12(2)10-18-13/h4-5,10,24H,3,6-9,11H2,1-2H3,(H,19,20,21)
• InChIKey: VIEPGXGIJINLGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.246583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4085602
• LogD (pH = 7.4): 1.470851
• Log P: 1.5286964
• 摩尔折射率: 98.9896 cm^3
• 极化性: 37.40705 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.66
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5