2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}acetic acid

• ChemBase编号: 430438
• 分子式: C15H18N4O4
• 平均质量: 318.32782
• 单一同位素质量: 318.13280508
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(CC(=O)O)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)CC(=O)O)c1cccnc1
• InChI: InChI=1S/C15H18N4O4/c20-12(21)9-19-6-3-10(4-7-19)15(11-2-1-5-16-8-11)13(22)17-14(23)18-15/h1-2,5,8,10H,3-4,6-7,9H2,(H,20,21)(H2,17,18,22,23)
• InChIKey: HDZJZRCHRXSUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}acetic acid
• IUPAC传统名: {4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}acetic acid
• 别名: [4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.1068691
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.455588
• LogD (pH = 7.4): -3.4310417
• Log P: -3.425023
• 摩尔折射率: 79.5655 cm^3
• 极化性: 30.94367 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.18
• LOG S: -4.75
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 4