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

• ChemBase编号: 863865
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)CCc2c(O)cccc2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)CCc1ccccc1O
• InChI: InChI=1S/C22H24N4O3/c27-19-9-5-4-6-16(19)10-11-20(28)25-14-12-17(13-15-25)21-23-24-22(29)26(21)18-7-2-1-3-8-18/h1-9,17,27H,10-15H2,(H,24,29)
• InChIKey: VPXVPJBOFFISPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.177954
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.010551
• LogD (pH = 7.4): 3.0036495
• Log P: 3.0106394
• 摩尔折射率: 109.1412 cm^3
• 极化性: 41.755226 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.73
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 5