4-[2-(3,4-dimethylphenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 501949
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CN(C(=O)COc2cc(c(cc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N2O3/c1-15-8-9-18(12-17(15)3)26-14-21(25)22-10-11-23(20(24)13-22)19-7-5-4-6-16(19)2/h4-9,12H,10-11,13-14H2,1-3H3
• InChIKey: KBIFAIIFEUFKQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3,4-dimethylphenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3,4-dimethylphenoxy)acetyl]-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-[(3,4-dimethylphenoxy)acetyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.271398
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.079058
• LogD (pH = 7.4): 3.079058
• Log P: 3.079058
• 摩尔折射率: 100.8538 cm^3
• 极化性: 38.61669 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4