1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-phenylbutane-1,4-dione

• ChemBase编号: 416450
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCC(=O)c2ccccc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c25-17-20-9-5-4-8-19(20)16-23-12-14-24(15-13-23)22(27)11-10-21(26)18-6-2-1-3-7-18/h1-9,25H,10-17H2
• InChIKey: WCAXHUIRJGVKHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-4-phenylbutane-1,4-dione
• 别名: 4-{4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.651448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1491807
• LogD (pH = 7.4): 1.7817698
• Log P: 1.8004085
• 摩尔折射率: 106.4483 cm^3
• 极化性: 41.007706 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.0
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7