1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione

• ChemBase编号: 863594
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1(c(nnc1)CC1CCN(C(=O)C(=O)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-2-16(23)18(24)21-10-8-14(9-11-21)12-17-20-19-13-22(17)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3
• InChIKey: LOCYUGRJQZOHIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione
• IUPAC传统名: 1-{4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butane-1,2-dione
• 别名: 1-oxo-1-{4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}butan-2-one

理论计算性质

JChem

• Acid pKa: 19.329174
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7904472
• LogD (pH = 7.4): 1.7908949
• Log P: 1.7909006
• 摩尔折射率: 103.2088 cm^3
• 极化性: 35.42388 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5