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

• ChemBase编号: 426496
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n(cnn1)CC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1cnnc1CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-2-21-12-18-19-16(21)11-20-8-4-7-15(10-20)13-5-3-6-14(9-13)17(22)23/h3,5-6,9,12,15H,2,4,7-8,10-11H2,1H3,(H,22,23)
• InChIKey: SZLIEIPPAHGCKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 90.7088 cm^3
• 极化性: 33.557533 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7701523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1836377
• LogD (pH = 7.4): -1.3460683
• Log P: -1.1851046

Provided by Chembridge

• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.52