2-[3-(oxolan-3-yl)-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 578048
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: n1c(n(nc1C1COCC1)CC(=O)O)CN1C(=O)CCCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CN1CCCCC1=O)C1COCC1
• InChI: InChI=1S/C14H20N4O4/c19-12-3-1-2-5-17(12)7-11-15-14(10-4-6-22-9-10)16-18(11)8-13(20)21/h10H,1-9H2,(H,20,21)
• InChIKey: DQXMCDAWSSKHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(oxolan-3-yl)-5-[(2-oxopiperidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(oxolan-3-yl)-5-[(2-oxopiperidin-1-yl)methyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-[(2-oxopiperidin-1-yl)methyl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.653651
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0925047
• LogD (pH = 7.4): -3.6072118
• Log P: -0.24546131
• 摩尔折射率: 88.4774 cm^3
• 极化性: 29.382637 Å^3
• 极化表面积: 97.55 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: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.17
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5