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

• ChemBase编号: 764127
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(cnnc1)CCN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CCn1cnnc1
• InChI: InChI=1S/C16H20N4O2/c21-16(22)14-5-3-13(4-6-14)15-2-1-7-19(10-15)8-9-20-11-17-18-12-20/h3-6,11-12,15H,1-2,7-10H2,(H,21,22)
• InChIKey: UCJPJKBNMAVYPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9094868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5922918
• LogD (pH = 7.4): -1.594176
• Log P: -1.5863622
• 摩尔折射率: 86.1096 cm^3
• 极化性: 31.72211 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.85
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5