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

• ChemBase编号: 515652
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(cc2)OC)CC1)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-15-5-3-4-6-18(15)22-12-11-21(13-19(22)23)20(24)14-26-17-9-7-16(25-2)8-10-17/h3-10H,11-14H2,1-2H3
• InChIKey: KTOKOKILJBURMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.271398
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8945439
• LogD (pH = 7.4): 1.8945438
• Log P: 1.8945439
• 摩尔折射率: 97.2346 cm^3
• 极化性: 37.614693 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5