4-(2-methoxyphenyl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 358854
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(=O)[nH]nc1C1CCN(CC1)C
• InChI: InChI=1S/C15H20N4O2/c1-18-9-7-11(8-10-18)14-16-17-15(20)19(14)12-5-3-4-6-13(12)21-2/h3-6,11H,7-10H2,1-2H3,(H,17,20)
• InChIKey: OCNHTLQOGFDUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-3-(1-methylpiperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2-methoxyphenyl)-5-(1-methylpiperidin-4-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.7399845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.394213
• LogD (pH = 7.4): 0.29710084
• Log P: 1.3436809
• 摩尔折射率: 80.0294 cm^3
• 极化性: 30.711668 Å^3
• 极化表面积: 57.17 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.75
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3