3-{1-[2-(2-hydroxyphenoxy)acetyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 662041
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)COc2c(O)cccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)COc1ccccc1O
• InChI: InChI=1S/C21H22N4O4/c26-17-8-4-5-9-18(17)29-14-19(27)24-12-10-15(11-13-24)20-22-23-21(28)25(20)16-6-2-1-3-7-16/h1-9,15,26H,10-14H2,(H,23,28)
• InChIKey: ILDCLYDZZCZSKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2-hydroxyphenoxy)acetyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(2-hydroxyphenoxy)acetyl]piperidin-4-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[(2-hydroxyphenoxy)acetyl]piperidin-4-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.453674
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2485888
• LogD (pH = 7.4): 2.2450056
• Log P: 2.2486346
• 摩尔折射率: 105.7804 cm^3
• 极化性: 40.61753 Å^3
• 极化表面积: 94.47 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: 2
• Log P: 0.37
• LOG S: -2.39
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 5