{2-[2-benzyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]ethyl}urea

• ChemBase ID: 409707
• Molecular Formular: C26H28N4O2
• Molecular Mass: 428.52612
• Monoisotopic Mass: 428.22122616
• SMILES: N1(C(=O)CN(C(C1)Cc1ccccc1)CCNC(=O)N)c1cc(c2ccccc2)ccc1
• Canonical SMILES: NC(=O)NCCN1CC(=O)N(CC1Cc1ccccc1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C26H28N4O2/c27-26(32)28-14-15-29-19-25(31)30(18-24(29)16-20-8-3-1-4-9-20)23-13-7-12-22(17-23)21-10-5-2-6-11-21/h1-13,17,24H,14-16,18-19H2,(H3,27,28,32)
• InChIKey: BYOXMJYMZUPNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-benzyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]ethyl}urea
• IUPAC Traditional name: 2-[2-benzyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]ethylurea
• Synonyms: N-{2-[2-benzyl-4-(3-biphenylyl)-5-oxo-1-piperazinyl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6657495
• LogD (pH = 7.4): 3.1902425
• Log P: 3.2034397
• Molar Refractivity: 125.7412 cm^3
• Polarizability: 49.975273 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.97
• LOG S: -5.71
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 7