3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase ID: 527593
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C15H18N4O3/c20-13-9-17-15(22)19(13)10-14(21)18-7-3-12(4-8-18)11-1-5-16-6-2-11/h1-2,5-6,12H,3-4,7-10H2,(H,17,22)
• InChIKey: RGBXEZHNPFZJQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.96833
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1697764
• LogD (pH = 7.4): -1.0563624
• Log P: -1.0546348
• Molar Refractivity: 78.2717 cm^3
• Polarizability: 30.080414 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.58
• LOG S: -0.92
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3