5-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

• ChemBase ID: 690421
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N4O4/c1-11-2-4-13(18-10-11)17(25)6-8-21(9-7-17)14(22)5-3-12-15(23)20-16(24)19-12/h2,4,10,12,25H,3,5-9H2,1H3,(H2,19,20,23,24)
• InChIKey: UPDBEXAUQASVBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione
• Synonyms: 5-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-oxopropyl}imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.635834
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0649183
• LogD (pH = 7.4): -0.95051694
• Log P: -0.9462967
• Molar Refractivity: 88.6848 cm^3
• Polarizability: 34.32796 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: 5
• H Donor: 3
• Log P: -1.39
• LOG S: -1.85
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4