5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 704151
• 分子式: C18H21FN4O4
• 平均质量: 376.3821432
• 单一同位素质量: 376.15468339
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C18H21FN4O4/c1-20-14(17(26)21(2)18(20)27)9-15(24)23-8-7-22(16(25)11-23)10-12-3-5-13(19)6-4-12/h3-6,14H,7-11H2,1-2H3
• InChIKey: IQHBOSNXWOZQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(4-fluorophenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(4-fluorobenzyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.167626
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.62146354
• LogD (pH = 7.4): -0.6214636
• Log P: -0.62146354
• 摩尔折射率: 93.5446 cm^3
• 极化性: 35.63201 Å^3
• 极化表面积: 81.24 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: 4
• 质子供体: 0
• Log P: -1.07
• LOG S: -2.34
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 4