3-[1-(3-hydroxybenzoyl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 628208
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cc(O)ccc2)CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-23-21(28)25(17-7-3-2-4-8-17)19(22-23)15-10-12-24(13-11-15)20(27)16-6-5-9-18(26)14-16/h2-9,14-15,26H,10-13H2,1H3
• InChIKey: ISLWKXPHTPVCFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.809374
• LogD (pH = 7.4): 2.793425
• Log P: 2.8095815
• 摩尔折射率: 105.3855 cm^3
• 极化性: 39.703335 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.77
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3