1-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione

• ChemBase编号: 716581
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(=O)CC)CCC1)c1ccccc1
• Canonical SMILES: CCC(=O)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-15(23)17(24)21-11-7-8-13(12-21)16-19-20(2)18(25)22(16)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3
• InChIKey: PAMXMKSTIVBVNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione
• IUPAC传统名: 1-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]butane-1,2-dione
• 别名: 2-methyl-5-[1-(2-oxobutanoyl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 19.327818
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4046352
• LogD (pH = 7.4): 2.4046352
• Log P: 2.4046352
• 摩尔折射率: 92.553 cm^3
• 极化性: 35.339542 Å^3
• 极化表面积: 73.29 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: 4
• 质子供体: 0
• Log P: -0.8
• LOG S: -2.32
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4