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

• ChemBase编号: 473347
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(c(n[nH]c1=O)C1CN(CCC1)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(=O)[nH]nc1C1CCCN(C1)C
• InChI: InChI=1S/C16H22N4O2/c1-3-22-14-8-6-13(7-9-14)20-15(17-18-16(20)21)12-5-4-10-19(2)11-12/h6-9,12H,3-5,10-11H2,1-2H3,(H,18,21)
• InChIKey: RXIZUDNVWGHNKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxyphenyl)-3-(1-methylpiperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(4-ethoxyphenyl)-5-(1-methylpiperidin-3-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(4-ethoxyphenyl)-5-(1-methylpiperidin-3-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: 63.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.43

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.64163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18609513
• LogD (pH = 7.4): 1.8115264
• Log P: 2.1634462
• 摩尔折射率: 84.624 cm^3
• 极化性: 32.54739 Å^3
• 极化表面积: 57.17 Å^2