2-[5-oxo-3-(piperidin-1-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase编号: 487646
• 分子式: C11H18N4O3
• 平均质量: 254.28562
• 单一同位素质量: 254.13789046
• SMILES: n1(c(n[nH]c1=O)CN1CCCCC1)C(C(=O)O)C
• Canonical SMILES: CC(n1c(CN2CCCCC2)n[nH]c1=O)C(=O)O
• InChI: InChI=1S/C11H18N4O3/c1-8(10(16)17)15-9(12-13-11(15)18)7-14-5-3-2-4-6-14/h8H,2-7H2,1H3,(H,13,18)(H,16,17)
• InChIKey: DSRZQTMYLVWBGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5131795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1442316
• LogD (pH = 7.4): -2.7043123
• Log P: -2.1368146
• 摩尔折射率: 64.2118 cm^3
• 极化性: 24.747236 Å^3
• 极化表面积: 85.24 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: 2
• Log P: -1.42
• LOG S: -1.16
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4