3-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 846980
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H17N5O3/c19-10-6-16-13(21)18(10)8-11(20)17-5-1-2-9(7-17)12-14-3-4-15-12/h3-4,9H,1-2,5-8H2,(H,14,15)(H,16,21)
• InChIKey: PRRZOBYCPUJONV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.861035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4339688
• LogD (pH = 7.4): -1.7206889
• Log P: -1.6779473
• 摩尔折射率: 72.6807 cm^3
• 极化性: 27.856218 Å^3
• 极化表面积: 98.4 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: -1.69
• LOG S: -1.19
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3