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

• ChemBase ID: 637759
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C17H21N3O4/c21-13-3-1-2-12(10-13)11-6-8-20(9-7-11)15(22)5-4-14-16(23)19-17(24)18-14/h1-3,10-11,14,21H,4-9H2,(H2,18,19,23,24)
• InChIKey: UPBPEEXFSYJMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.235617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3733471
• LogD (pH = 7.4): 0.36716038
• Log P: 0.37342647
• Molar Refractivity: 86.7125 cm^3
• Polarizability: 33.41739 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.18
• LOG S: -2.5
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 4