4-[2-(4-methylphenoxy)acetyl]-1-phenylpiperazin-2-one

• ChemBase编号: 491529
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CN(C(=O)COc2ccc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)OCC(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H20N2O3/c1-15-7-9-17(10-8-15)24-14-19(23)20-11-12-21(18(22)13-20)16-5-3-2-4-6-16/h2-10H,11-14H2,1H3
• InChIKey: HYCUKMJIZJMTTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272917
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.052215
• LogD (pH = 7.4): 2.052215
• Log P: 2.052215
• 摩尔折射率: 90.7714 cm^3
• 极化性: 35.08846 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: 2.37
• LOG S: -3.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4