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

• ChemBase编号: 563222
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2c(OCC(=O)O)cccc2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C18H24N4O4/c1-2-22-17(19-20-18(22)25)13-7-9-21(10-8-13)11-14-5-3-4-6-15(14)26-12-16(23)24/h3-6,13H,2,7-12H2,1H3,(H,20,25)(H,23,24)
• InChIKey: UZDHVPOTNVZDAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6062834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1808524
• LogD (pH = 7.4): -1.2033035
• Log P: -1.1785039
• 摩尔折射率: 95.6976 cm^3
• 极化性: 36.80371 Å^3
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.05
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 7