1-(2-methylphenyl)-4-{2-[(4-methylphenyl)methyl]benzoyl}piperazin-2-one

• ChemBase编号: 705945
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: N1(C(=O)CN(C(=O)c2c(Cc3ccc(cc3)C)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C26H26N2O2/c1-19-11-13-21(14-12-19)17-22-8-4-5-9-23(22)26(30)27-15-16-28(25(29)18-27)24-10-6-3-7-20(24)2/h3-14H,15-18H2,1-2H3
• InChIKey: ZQJDVPAZEDMESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{2-[(4-methylphenyl)methyl]benzoyl}piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-{2-[(4-methylphenyl)methyl]benzoyl}piperazin-2-one
• 别名: 4-[2-(4-methylbenzyl)benzoyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 4.9947014
• Log P: 4.9947014
• 摩尔折射率: 120.2582 cm^3
• 极化性: 45.48904 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.2902155
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9947014

Provided by Chembridge

• Log P: 4.07
• LOG S: -5.58
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0