2-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 464023
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(nnc[nH]1)C1CN(Cc2ccc(OCC(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)COc1ccc(cc1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C16H20N4O3/c21-15(22)10-23-14-5-3-12(4-6-14)8-20-7-1-2-13(9-20)16-17-11-18-19-16/h3-6,11,13H,1-2,7-10H2,(H,21,22)(H,17,18,19)
• InChIKey: XQYQQRPAOBKUTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.252959
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.027758
• LogD (pH = 7.4): -2.0431228
• Log P: -2.026823
• 摩尔折射率: 86.4024 cm^3
• 极化性: 32.526352 Å^3
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.02
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6