N-(carbamoylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 788088
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(=O)N)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCC(=O)N
• InChI: InChI=1S/C22H26N4O3/c23-20(27)14-25-21(28)13-19-22(29)24-11-12-26(19)15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H2,23,27)(H,24,29)(H,25,28)
• InChIKey: GQBBTKIEBHWWOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamoylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(carbamoylmethyl)-2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N~2~-{[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036444
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5536388
• LogD (pH = 7.4): 0.08461274
• Log P: 0.4399989
• Molar Refractivity: 109.9118 cm^3
• Polarizability: 42.683903 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.29
• LOG S: -3.63
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8