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

• ChemBase编号: 639639
• 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)C1CCN(CC(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C16H20N4O3/c1-18-16(23)20(13-5-3-2-4-6-13)15(17-18)12-7-9-19(10-8-12)11-14(21)22/h2-6,12H,7-11H2,1H3,(H,21,22)
• InChIKey: ZMFCQIVEMSDSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(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: [4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetic acid
• 别名: [4-(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: 1.0522051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2205133
• LogD (pH = 7.4): -1.223095
• Log P: -1.2205185
• 摩尔折射率: 84.5475 cm^3
• 极化性: 32.416206 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: -0.03
• LOG S: -4.86
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4