1-{4-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 403894
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(CN(c3ccc(cc3)C)CC2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C22H24N4O3/c1-15-3-7-18(8-4-15)24-11-12-25(16(2)13-24)21(28)17-5-9-19(10-6-17)26-14-20(27)23-22(26)29/h3-10,16H,11-14H2,1-2H3,(H,23,27,29)
• InChIKey: PUENCPSQSSWZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-methyl-4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3835955
• LogD (pH = 7.4): 2.3882685
• Log P: 2.3976426
• 摩尔折射率: 110.6008 cm^3
• 极化性: 41.350037 Å^3
• 极化表面积: 72.96 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: 0.97
• LOG S: -2.89
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3