N-(cyclohexylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 827262
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCCCC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-2-28-19-10-8-18(9-11-19)16-25-13-12-23-22(27)20(25)14-21(26)24-15-17-6-4-3-5-7-17/h8-11,17,20H,2-7,12-16H2,1H3,(H,23,27)(H,24,26)
• InChIKey: SOISUMXDJAENLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohexylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(cyclohexylmethyl)-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(cyclohexylmethyl)-2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020526
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5099046
• LogD (pH = 7.4): 2.2678885
• Log P: 2.2949402
• Molar Refractivity: 109.6402 cm^3
• Polarizability: 42.952362 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.0
• LOG S: -2.46
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6