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

• ChemBase编号: 821761
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1(c(nn(c1=O)C)C1CN(CC(=O)O)CCC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-18-16(23)20(13-7-3-2-4-8-13)15(17-18)12-6-5-9-19(10-12)11-14(21)22/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,21,22)
• InChIKey: FZUWELNPGHEAGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3221961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.05906
• LogD (pH = 7.4): -1.0855911
• Log P: -1.0588702
• 摩尔折射率: 84.3935 cm^3
• 极化性: 32.416195 Å^3
• 极化表面积: 76.45 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: 1
• Log P: 0.18
• LOG S: -5.04
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4