5-methyl-4-(4-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 695814
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O2/c1-14-4-8-17(9-5-14)20(24)21-13-19(23)22(12-16(21)3)18-10-6-15(2)7-11-18/h4-11,16H,12-13H2,1-3H3
• InChIKey: JJEOPBBELCWRDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3194823
• LogD (pH = 7.4): 3.3194823
• Log P: 3.3194823
• 摩尔折射率: 94.9398 cm^3
• 极化性: 35.956955 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2