N-(carbamoylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 650891
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)Cc1ccc(cc1)c1ccccc1)NCC(=O)N
• InChI: InChI=1S/C21H24N4O3/c22-19(26)13-24-20(27)12-18-21(28)23-10-11-25(18)14-15-6-8-17(9-7-15)16-4-2-1-3-5-16/h1-9,18H,10-14H2,(H2,22,26)(H,23,28)(H,24,27)
• InChIKey: MWAWDROIQQDCOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-{3-oxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N~2~-{[1-(4-biphenylylmethyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065769
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9458552
• LogD (pH = 7.4): 0.2169382
• Log P: 0.29978624
• Molar Refractivity: 105.7264 cm^3
• Polarizability: 42.26376 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -3.5
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 7