1-(3,5-dimethylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 842346
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)O)OCC)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-4-26-20-12-17(5-6-19(20)24)13-22-7-8-23(21(25)14-22)18-10-15(2)9-16(3)11-18/h5-6,9-12,24H,4,7-8,13-14H2,1-3H3
• InChIKey: ZVCYTZBCSQNWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[(3-ethoxy-4-hydroxyphenyl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(3-ethoxy-4-hydroxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.915837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.100728
• LogD (pH = 7.4): 3.4340885
• Log P: 3.441883
• 摩尔折射率: 103.3846 cm^3
• 极化性: 39.613445 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 3.05
• LOG S: -4.39
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5