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

• ChemBase ID: 782410
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)C(C1)CCCC)c1cc(c2ccccc2)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CNC(=O)N)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-2-3-11-20-15-26(22(29)16-27(20)21(28)14-25-23(24)30)19-12-7-10-18(13-19)17-8-5-4-6-9-17/h4-10,12-13,20H,2-3,11,14-16H2,1H3,(H3,24,25,30)
• InChIKey: YRDJAMHWCOJOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]-2-oxoethyl}urea
• IUPAC Traditional name: 2-[2-butyl-5-oxo-4-(3-phenylphenyl)piperazin-1-yl]-2-oxoethylurea
• Synonyms: N-{2-[4-(3-biphenylyl)-2-butyl-5-oxo-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.767162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0585215
• LogD (pH = 7.4): 2.0585215
• Log P: 2.0585215
• Molar Refractivity: 114.5293 cm^3
• Polarizability: 45.54704 Å^3
• Polar Surface Area: 95.74 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: 3.16
• LOG S: -4.88
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7