3-methyl-1-(2-methylpropyl)-4-(3-phenylbenzoyl)piperazin-2-one

• ChemBase编号: 836579
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)c2cc(c3ccccc3)ccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cccc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H26N2O2/c1-16(2)15-23-12-13-24(17(3)21(23)25)22(26)20-11-7-10-19(14-20)18-8-5-4-6-9-18/h4-11,14,16-17H,12-13,15H2,1-3H3
• InChIKey: MBBBGJMXRWNBNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-(3-phenylbenzoyl)piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-(3-phenylbenzoyl)piperazin-2-one
• 别名: 4-(3-biphenylylcarbonyl)-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6783988
• LogD (pH = 7.4): 3.6783988
• Log P: 3.6783988
• 摩尔折射率: 104.0353 cm^3
• 极化性: 41.187836 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4