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

• ChemBase编号: 820125
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C21H24N2O3/c1-14-7-8-17(11-15(14)2)12-22-9-10-23(13-20(22)25)21(26)18-5-4-6-19(24)16(18)3/h4-8,11,24H,9-10,12-13H2,1-3H3
• InChIKey: QCAGNOHXVSSWOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.275529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1792057
• LogD (pH = 7.4): 3.1735668
• Log P: 3.1792781
• 摩尔折射率: 102.3781 cm^3
• 极化性: 38.33781 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.03
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3