5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase编号: 846361
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-27-13-4-2-3-12(11-13)17(25)22-9-7-21(8-10-22)15(23)6-5-14-16(24)20-18(26)19-14/h2-4,11,14H,5-10H2,1H3,(H2,19,20,24,26)
• InChIKey: OTCBMAGRQOVHGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• 别名: 5-{3-[4-(3-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.636516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8237119
• LogD (pH = 7.4): -0.82616353
• Log P: -0.82368034
• 摩尔折射率: 95.401 cm^3
• 极化性: 36.392902 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.33
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5