2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 376237
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CC(=O)O)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C13H21N3O4/c1-2-5-13(11(19)14-12(20)15-13)9-3-6-16(7-4-9)8-10(17)18/h9H,2-8H2,1H3,(H,17,18)(H2,14,15,19,20)
• InChIKey: HDXQWIFJOWPCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: [4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]acetic acid
• 别名: [4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.4047464
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6024408
• LogD (pH = 7.4): -2.6087193
• Log P: -2.602448
• 摩尔折射率: 70.9834 cm^3
• 极化性: 27.78066 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.72
• LOG S: -3.95
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5