1-(3,5-dimethylphenyl)-4-(2-hydroxy-3-methylbenzoyl)piperazin-2-one

• ChemBase编号: 538219
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: C(=O)(c1c(c(ccc1)C)O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1O)C
• InChI: InChI=1S/C20H22N2O3/c1-13-9-14(2)11-16(10-13)22-8-7-21(12-18(22)23)20(25)17-6-4-5-15(3)19(17)24/h4-6,9-11,24H,7-8,12H2,1-3H3
• InChIKey: SHMIFEVLPJUFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(2-hydroxy-3-methylbenzoyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(2-hydroxy-3-methylbenzoyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(2-hydroxy-3-methylbenzoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.543839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7623737
• LogD (pH = 7.4): 3.7328582
• Log P: 3.7627635
• 摩尔折射率: 97.5431 cm^3
• 极化性: 36.489544 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.26
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2