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

• ChemBase编号: 649560
• 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(ccc(c2)O)OC)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: COc1ccc(cc1CN1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)O
• InChI: InChI=1S/C21H26N2O3/c1-15-8-16(2)10-17(9-15)12-23-7-6-22(14-21(23)25)13-18-11-19(24)4-5-20(18)26-3/h4-5,8-11,24H,6-7,12-14H2,1-3H3
• InChIKey: ODCJJBXPSWBLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.831708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9443264
• LogD (pH = 7.4): 3.1466587
• Log P: 3.1515899
• 摩尔折射率: 103.471 cm^3
• 极化性: 39.62104 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: 2.6
• LOG S: -3.42
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5