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

• ChemBase编号: 820602
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(C(=O)O)cccc2)CCC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-2-21-15(18-19-17(21)24)13-7-5-9-20(11-13)10-12-6-3-4-8-14(12)16(22)23/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H,19,24)(H,22,23)
• InChIKey: SCOULOLUDMIEQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2375891
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.681333
• LogD (pH = 7.4): -0.72001624
• Log P: -0.6811791
• 摩尔折射率: 90.252 cm^3
• 极化性: 34.235268 Å^3
• 极化表面积: 85.24 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.08
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5