2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 324961
• 分子式: C14H18N6O2S
• 平均质量: 334.39672
• 单一同位素质量: 334.12119485
• SMILES: n1c([nH]nc1C)SCC(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ncccn1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H18N6O2S/c1-10-17-14(19-18-10)23-9-12(21)20-7-3-11(4-8-20)22-13-15-5-2-6-16-13/h2,5-6,11H,3-4,7-9H2,1H3,(H,17,18,19)
• InChIKey: FIZUITLMOCCLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(pyrimidin-2-yloxy)piperidin-1-yl]ethanone
• 别名: 2-[(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-4-yl)oxy]pyrimidine

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6389177
• LogD (pH = 7.4): 0.5905669
• Log P: 0.6395958
• 摩尔折射率: 88.2184 cm^3
• 极化性: 33.027798 Å^3
• 极化表面积: 96.89 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 5