3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 568308
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)cccc2)CN1C(=O)NCC1=O
• InChI: InChI=1S/C17H19N5O3/c23-14-8-18-17(25)22(14)10-15(24)21-7-3-4-11(9-21)16-19-12-5-1-2-6-13(12)20-16/h1-2,5-6,11H,3-4,7-10H2,(H,18,25)(H,19,20)
• InChIKey: MEAZHAIQGQLNAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.47179875
• LogD (pH = 7.4): -0.27647343
• Log P: -0.27321902
• Molar Refractivity: 88.6364 cm^3
• Polarizability: 35.25062 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.17
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3