5-(3-phenylpropyl)-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 542755
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCCc1ccccc1)Cc1ccncc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1ccncc1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C23H28N4O2/c28-21-23(20-10-15-25-16-11-20,12-4-7-18-5-2-1-3-6-18)26-22(29)27(21)17-19-8-13-24-14-9-19/h1-3,5-6,8-9,13-14,20,25H,4,7,10-12,15-17H2,(H,26,29)
• InChIKey: RCEAZYIRWBQRRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.564254
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7557549
• LogD (pH = 7.4): 0.022019448
• Log P: 2.4147773
• Molar Refractivity: 111.6525 cm^3
• Polarizability: 43.52855 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: 2.76
• LOG S: -3.12