1-methyl-4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperazin-2-one

• ChemBase编号: 485516
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: N1(C(=O)c2ccc(CNc3ccc(cc3)C)cc2)CC(=O)N(CC1)C
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C20H23N3O2/c1-15-3-9-18(10-4-15)21-13-16-5-7-17(8-6-16)20(25)23-12-11-22(2)19(24)14-23/h3-10,21H,11-14H2,1-2H3
• InChIKey: QMZOXIUCGYYVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperazin-2-one
• IUPAC传统名: 1-methyl-4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperazin-2-one
• 别名: 1-methyl-4-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.485413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8989921
• LogD (pH = 7.4): 1.9283907
• Log P: 1.9287788
• 摩尔折射率: 100.5086 cm^3
• 极化性: 37.18194 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4