2-[(3-amino-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: 640933
• 分子式: C15H20N6O2S
• 平均质量: 348.4233
• 单一同位素质量: 348.13684491
• SMILES: n1c(n[nH]c1SCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)N
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H20N6O2S/c1-10-2-3-11(17-8-10)15(23)4-6-21(7-5-15)12(22)9-24-14-18-13(16)19-20-14/h2-3,8,23H,4-7,9H2,1H3,(H3,16,18,19,20)
• InChIKey: HBGLCACWLRVQDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-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-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(3-amino-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: 11.443976
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.08957612
• LogD (pH = 7.4): 0.20642535
• Log P: 0.20819703
• 摩尔折射率: 94.3847 cm^3
• 极化性: 34.967335 Å^3
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.99
• 极化表面积: 121.02 Å^2
• 可自由旋转的化学键: 4