4-(1,3-dihydroxypropan-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 745687
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: N1(C(=O)CN(C(CO)CO)CC1)Cc1ccc(cc1)C
• Canonical SMILES: OCC(N1CCN(C(=O)C1)Cc1ccc(cc1)C)CO
• InChI: InChI=1S/C15H22N2O3/c1-12-2-4-13(5-3-12)8-17-7-6-16(9-15(17)20)14(10-18)11-19/h2-5,14,18-19H,6-11H2,1H3
• InChIKey: UBACANAUCGKOCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dihydroxypropan-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1,3-dihydroxypropan-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[2-hydroxy-1-(hydroxymethyl)ethyl]-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.737573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6289428
• LogD (pH = 7.4): 0.034049474
• Log P: 0.054494902
• 摩尔折射率: 77.6279 cm^3
• 极化性: 30.072762 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.84
• LOG S: -2.8
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5