1-(3,5-dimethylphenyl)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one

• ChemBase编号: 544359
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2c(OCCO)cccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: OCCOc1ccccc1CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-16-11-17(2)13-19(12-16)23-8-7-22(15-21(23)25)14-18-5-3-4-6-20(18)26-10-9-24/h3-6,11-13,24H,7-10,14-15H2,1-2H3
• InChIKey: DTOZFDWNMCCAJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{[2-(2-hydroxyethoxy)phenyl]methyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[2-(2-hydroxyethoxy)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.100542
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2938845
• LogD (pH = 7.4): 2.6902008
• Log P: 2.6985383
• 摩尔折射率: 102.9474 cm^3
• 极化性: 39.62785 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 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: -3.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6