1-[4-(3-phenylpiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 642281
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(NCC2)c2ccccc2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c25-18-13-24(20(27)22-18)16-8-6-15(7-9-16)19(26)23-11-10-21-17(12-23)14-4-2-1-3-5-14/h1-9,17,21H,10-13H2,(H,22,25,27)
• InChIKey: UATJQWGUGLMQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-phenylpiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 1-[4-(3-phenylpiperazine-1-carbonyl)phenyl]imidazolidine-2,4-dione
• 别名: 1-{4-[(3-phenyl-1-piperazinyl)carbonyl]phenyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.070529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72862136
• LogD (pH = 7.4): 0.75220555
• Log P: 0.87698454
• 摩尔折射率: 99.6304 cm^3
• 极化性: 38.12743 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.05
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3