4-{2-[4-(hydroxymethyl)phenyl]acetyl}-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 504389
• 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)Cc2ccc(cc2)CO)CC1)c1ccc(cc1)C
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O3/c1-15-2-8-18(9-3-15)22-11-10-21(13-20(22)25)19(24)12-16-4-6-17(14-23)7-5-16/h2-9,23H,10-14H2,1H3
• InChIKey: CMWKTMWBWPEPON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 96.3471 cm^3
• 极化性: 36.863773 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.830433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6023016
• LogD (pH = 7.4): 1.6023016
• Log P: 1.6023016

Provided by Chembridge

• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.94