1-{4-[4-(3-hydroxyphenyl)piperazine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 634129
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CCN(c3cc(O)ccc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H20N4O4/c25-17-3-1-2-16(12-17)22-8-10-23(11-9-22)19(27)14-4-6-15(7-5-14)24-13-18(26)21-20(24)28/h1-7,12,25H,8-11,13H2,(H,21,26,28)
• InChIKey: GBNKQXSRMQLLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.986234
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1635717
• LogD (pH = 7.4): 1.1530375
• Log P: 1.164081
• 摩尔折射率: 103.1217 cm^3
• 极化性: 38.387337 Å^3
• 极化表面积: 93.19 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: -0.75
• LOG S: -2.64
• 极化表面积: 93.19 Å^2
• 可自由旋转的化学键: 3