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

• ChemBase编号: 473793
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ccc(cc2)O)CC1)C)Cc1ccccc1
• Canonical SMILES: Oc1ccc(cc1)C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C22H24N4O3/c1-24-22(29)26(15-16-5-3-2-4-6-16)20(23-24)17-11-13-25(14-12-17)21(28)18-7-9-19(27)10-8-18/h2-10,17,27H,11-15H2,1H3
• InChIKey: ZTRCVDVULSXFSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.462137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8756254
• LogD (pH = 7.4): 2.840241
• Log P: 2.876096
• 摩尔折射率: 110.2205 cm^3
• 极化性: 41.554604 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.88
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 4