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

• ChemBase ID: 430438
• Molecular Formular: C15H18N4O4
• Molecular Mass: 318.32782
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[2,5-dioxo-4-(pyridin-3-yl)imidazolidin-4-yl]piperidin-1-yl}acetic acid
• Synonyms: [4-(2,5-dioxo-4-pyridin-3-ylimidazolidin-4-yl)piperidin-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1068691
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.455588
• LogD (pH = 7.4): -3.4310417
• Log P: -3.425023
• Molar Refractivity: 79.5655 cm^3
• Polarizability: 30.94367 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.18
• LOG S: -4.75
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4