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

• ChemBase编号: 503360
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2cc(O)ccc2)CC1)c1ccccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c26-18-8-4-5-16(14-18)20(27)24-11-9-15(10-12-24)13-19-22-23-21(28)25(19)17-6-2-1-3-7-17/h1-8,14-15,26H,9-13H2,(H,23,28)
• InChIKey: DIZGJOWXSGQQDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.757442
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7742705
• LogD (pH = 7.4): 2.7560477
• Log P: 2.7745068
• 摩尔折射率: 105.0639 cm^3
• 极化性: 39.7034 Å^3
• 极化表面积: 85.24 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: 2
• Log P: 0.61
• LOG S: -1.9
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 4