4-(3-hydroxybenzoyl)-5-methyl-1-(3-phenylphenyl)piperazin-2-one

• ChemBase编号: 464276
• 分子式: C24H22N2O3
• 平均质量: 386.44308
• 单一同位素质量: 386.16304257
• SMILES: N1(C(=O)c2cc(O)ccc2)CC(=O)N(CC1C)c1cc(c2ccccc2)ccc1
• Canonical SMILES: Oc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H22N2O3/c1-17-15-26(21-11-5-9-19(13-21)18-7-3-2-4-8-18)23(28)16-25(17)24(29)20-10-6-12-22(27)14-20/h2-14,17,27H,15-16H2,1H3
• InChIKey: PRESYNMKWMHJLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxybenzoyl)-5-methyl-1-(3-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxybenzoyl)-5-methyl-1-(3-phenylphenyl)piperazin-2-one
• 别名: 1-(3-biphenylyl)-4-(3-hydroxybenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.815412
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.636091
• LogD (pH = 7.4): 3.6200335
• Log P: 3.6362996
• 摩尔折射率: 111.9745 cm^3
• 极化性: 43.99228 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3