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

• ChemBase编号: 645980
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(nn(c1CC1CCNCC1)CC(=O)O)C1COCC1
• Canonical SMILES: OC(=O)Cn1nc(nc1CC1CCNCC1)C1COCC1
• InChI: InChI=1S/C14H22N4O3/c19-13(20)8-18-12(7-10-1-4-15-5-2-10)16-14(17-18)11-3-6-21-9-11/h10-11,15H,1-9H2,(H,19,20)
• InChIKey: PQKPRCQKVZLZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6022785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5069778
• LogD (pH = 7.4): -2.5029607
• Log P: -2.502791
• 摩尔折射率: 88.2876 cm^3
• 极化性: 29.540182 Å^3
• 极化表面积: 89.27 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: 2
• Log P: -0.47
• LOG S: -3.02
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 5