5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase ID: 324787
• Molecular Formular: C26H29N5O2
• Molecular Mass: 443.54076
• Monoisotopic Mass: 443.23212519
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c3nccnc3ccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C26H29N5O2/c32-24-26(30-25(33)29-24,13-5-8-19-6-2-1-3-7-19)21-11-16-31(17-12-21)18-20-9-4-10-22-23(20)28-15-14-27-22/h1-4,6-7,9-10,14-15,21H,5,8,11-13,16-18H2,(H2,29,30,32,33)
• InChIKey: YFGYGYXWPVTANT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-phenylpropyl)-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• Synonyms: 5-(3-phenylpropyl)-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.197525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25380617
• LogD (pH = 7.4): 1.9590727
• Log P: 3.0741227
• Molar Refractivity: 125.5998 cm^3
• Polarizability: 50.16398 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.8
• LOG S: -4.63
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 7