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

• ChemBase编号: 730534
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-2-16-19-18(21-20-16)25-13-17(23)22-10-8-15(9-11-22)24-12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,19,20,21)
• InChIKey: DEUZLKDNWGLXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6424992
• LogD (pH = 7.4): 2.587164
• Log P: 2.6432662
• 摩尔折射率: 101.3389 cm^3
• 极化性: 38.432003 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7