4-[5-(hydroxymethyl)furan-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one

• ChemBase编号: 863278
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: N1(C(=O)CN(C(=O)c2oc(cc2)CO)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C22H20N2O4/c25-15-17-10-11-20(28-17)22(27)23-12-13-24(21(26)14-23)19-9-5-4-8-18(19)16-6-2-1-3-7-16/h1-11,25H,12-15H2
• InChIKey: LMNHZTZSLDQQJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one
• IUPAC传统名: 4-[5-(hydroxymethyl)furan-2-carbonyl]-1-(2-phenylphenyl)piperazin-2-one
• 别名: 1-(2-biphenylyl)-4-[5-(hydroxymethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.549804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7361879
• LogD (pH = 7.4): 1.7361876
• Log P: 1.7361879
• 摩尔折射率: 104.6591 cm^3
• 极化性: 40.857826 Å^3
• 极化表面积: 73.99 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: 1.71
• LOG S: -3.4
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4