3-(4-fluorobutyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 677087
• 分子式: C15H26FN3O2
• 平均质量: 299.3842432
• 单一同位素质量: 299.20090531
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)CCCCF
• Canonical SMILES: FCCCCN1C(=O)NC(C1=O)(CCC)C1CCNCC1
• InChI: InChI=1S/C15H26FN3O2/c1-2-7-15(12-5-9-17-10-6-12)13(20)19(14(21)18-15)11-4-3-8-16/h12,17H,2-11H2,1H3,(H,18,21)
• InChIKey: GIQJMZVGZYLYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorobutyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-(4-fluorobutyl)-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-(4-fluorobutyl)-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.438694
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9531741
• LogD (pH = 7.4): -1.2831638
• Log P: 1.0683998
• 摩尔折射率: 78.611 cm^3
• 极化性: 30.585218 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6