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

• ChemBase编号: 607094
• 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)C1CN(C(=O)c2cc(O)ccc2)CCC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-23-21(28)25(17-9-3-2-4-10-17)19(22-23)16-8-6-12-24(14-16)20(27)15-7-5-11-18(26)13-15/h2-5,7,9-11,13,16,26H,6,8,12,14H2,1H3
• InChIKey: HPCJSHGTSCBKGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9652815
• LogD (pH = 7.4): 2.9493284
• Log P: 2.965489
• 摩尔折射率: 105.2315 cm^3
• 极化性: 39.70332 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: 0.14
• LOG S: -2.81
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3