5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione

• ChemBase ID: 610152
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c22-15(7-6-14-16(23)20-17(24)19-14)21-10-8-18(25,9-11-21)12-13-4-2-1-3-5-13/h1-5,14,25H,6-12H2,(H2,19,20,23,24)
• InChIKey: LNQWFSMNFDJUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[3-(4-benzyl-4-hydroxypiperidin-1-yl)-3-oxopropyl]imidazolidine-2,4-dione
• Synonyms: 5-[3-(4-benzyl-4-hydroxy-1-piperidinyl)-3-oxopropyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.637923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.3392662
• LogD (pH = 7.4): -0.34171
• Log P: -0.33923477
• Molar Refractivity: 90.9275 cm^3
• Polarizability: 35.190426 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.04
• LOG S: -3.06
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 5