4-(3,5-dimethylbenzoyl)-1-phenylpiperazin-2-one

• ChemBase编号: 763963
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H20N2O2/c1-14-10-15(2)12-16(11-14)19(23)20-8-9-21(18(22)13-20)17-6-4-3-5-7-17/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: GWCPMBYZZPHHQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethylbenzoyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(3,5-dimethylbenzoyl)-1-phenylpiperazin-2-one
• 别名: 4-(3,5-dimethylbenzoyl)-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291838
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9029074
• LogD (pH = 7.4): 2.9029074
• Log P: 2.9029074
• 摩尔折射率: 90.521 cm^3
• 极化性: 34.115032 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: 2.08
• LOG S: -3.23
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2