5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 718031
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCn2c(ncc2)CC)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)CCn1ccnc1CC
• InChI: InChI=1S/C18H27N5O3/c1-3-14-19-8-12-22(14)11-7-15(24)23-9-5-13(6-10-23)18(4-2)16(25)20-17(26)21-18/h8,12-13H,3-7,9-11H2,1-2H3,(H2,20,21,25,26)
• InChIKey: UZIBYKGVHZRNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[3-(2-ethylimidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.179148
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72224474
• LogD (pH = 7.4): 0.07405686
• Log P: 0.27171952
• 摩尔折射率: 95.6864 cm^3
• 极化性: 36.92014 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.22
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6