1-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-4-phenylbutane-1,4-dione

• ChemBase编号: 490886
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccccc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-17-6-5-7-18(14-17)15-23-12-13-24(16-22(23)27)21(26)11-10-20(25)19-8-3-2-4-9-19/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: ZXKGZENWJPSMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-{4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-4-phenylbutane-1,4-dione
• 别名: 1-(3-methylbenzyl)-4-(4-oxo-4-phenylbutanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.932701
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.180928
• LogD (pH = 7.4): 2.180928
• Log P: 2.180928
• 摩尔折射率: 104.3547 cm^3
• 极化性: 39.997673 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6