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

• ChemBase编号: 710595
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)CN(C(=O)COc2cc(ccc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)COc1cccc(c1)C
• InChI: InChI=1S/C20H22N2O3/c1-15-6-8-17(9-7-15)22-11-10-21(13-19(22)23)20(24)14-25-18-5-3-4-16(2)12-18/h3-9,12H,10-11,13-14H2,1-2H3
• InChIKey: QQJIENSOKKSHNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275846
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5656364
• LogD (pH = 7.4): 2.5656364
• Log P: 2.5656364
• 摩尔折射率: 95.8126 cm^3
• 极化性: 36.8524 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: 2.83
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4