1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 529789
• 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(cc(cc2)O)OC)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(O)ccc1CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-8-16(2)10-17(9-15)12-23-7-6-22(14-21(23)25)13-18-4-5-19(24)11-20(18)26-3/h4-5,8-11,24H,6-7,12-14H2,1-3H3
• InChIKey: QNYCLAWOGQFSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[(4-hydroxy-2-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(4-hydroxy-2-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.4452505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8204036
• LogD (pH = 7.4): 3.1415026
• Log P: 3.1515899
• 摩尔折射率: 103.471 cm^3
• 极化性: 39.621967 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: 2.8
• LOG S: -3.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5