5-methyl-1-(4-methylphenyl)-4-(4-oxo-4-phenylbutyl)piperazin-2-one

• ChemBase编号: 597739
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CN(C(C1)C)CCCC(=O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)CCCC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c1-17-10-12-20(13-11-17)24-15-18(2)23(16-22(24)26)14-6-9-21(25)19-7-4-3-5-8-19/h3-5,7-8,10-13,18H,6,9,14-16H2,1-2H3
• InChIKey: VWLFWOZKFVRRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(4-oxo-4-phenylbutyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(4-oxo-4-phenylbutyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(4-oxo-4-phenylbutyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.308887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9582648
• LogD (pH = 7.4): 3.4702346
• Log P: 3.4828885
• 摩尔折射率: 104.313 cm^3
• 极化性: 40.319107 Å^3
• 极化表面积: 40.62 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: 3.56
• LOG S: -4.8
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6