1-[(3,4-dimethylphenyl)methyl]-4-[3-(4-hydroxyphenyl)propanoyl]piperazin-2-one

• ChemBase编号: 787591
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(cc2)O)CC1)Cc1cc(c(cc1)C)C
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-3-4-19(13-17(16)2)14-23-11-12-24(15-22(23)27)21(26)10-7-18-5-8-20(25)9-6-18/h3-6,8-9,13,25H,7,10-12,14-15H2,1-2H3
• InChIKey: PMVCPDRRLDJNSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4-hydroxyphenyl)propanoyl]piperazin-2-one
• IUPAC传统名: 1-[(3,4-dimethylphenyl)methyl]-4-[3-(4-hydroxyphenyl)propanoyl]piperazin-2-one
• 别名: 1-(3,4-dimethylbenzyl)-4-[3-(4-hydroxyphenyl)propanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.505264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.090548
• LogD (pH = 7.4): 3.0872157
• Log P: 3.0905907
• 摩尔折射率: 105.9893 cm^3
• 极化性: 40.470715 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.71
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5