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

• ChemBase编号: 674133
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1(c(n[nH]c1=O)C1CCN(CC1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1C1CCN(CC1)C
• InChI: InChI=1S/C16H22N4O3/c1-19-8-6-11(7-9-19)15-17-18-16(21)20(15)12-4-5-13(22-2)14(10-12)23-3/h4-5,10-11H,6-9H2,1-3H3,(H,18,21)
• InChIKey: KYVBSEQQPYTXFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.752402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5713127
• LogD (pH = 7.4): 0.11076285
• Log P: 1.1752516
• 摩尔折射率: 86.4926 cm^3
• 极化性: 33.244843 Å^3
• 极化表面积: 66.4 Å^2