5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 333728
• 分子式: C17H26ClN5O2
• 平均质量: 367.87364
• 单一同位素质量: 367.17750278
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C17H26ClN5O2/c1-3-4-5-13-19-12(14(18)20-13)10-23-8-6-11(7-9-23)17(2)15(24)21-16(25)22-17/h11H,3-10H2,1-2H3,(H,19,20)(H2,21,22,24,25)
• InChIKey: GXOCLZYAJBWCGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.749013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.15450485
• LogD (pH = 7.4): 1.315058
• Log P: 1.4011768
• 摩尔折射率: 95.8945 cm^3
• 极化性: 37.293896 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.83
• LOG S: -3.44
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6