5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 549121
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)Cc1nccnc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cnccn1)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C21H25N5O2/c27-19-21(17-7-10-22-11-8-17,9-6-16-4-2-1-3-5-16)25-20(28)26(19)15-18-14-23-12-13-24-18/h1-5,12-14,17,22H,6-11,15H2,(H,25,28)
• InChIKey: PIJXNAHEHNKUPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(2-phenylethyl)-5-(piperidin-4-yl)-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-phenylethyl)-5-piperidin-4-yl-3-(pyrazin-2-ylmethyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.270727
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2270813
• LogD (pH = 7.4): -1.5570284
• Log P: 0.7388454
• Molar Refractivity: 104.3724 cm^3
• Polarizability: 40.873913 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.31
• LOG S: -3.08
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6