N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 847580
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-15-16(2)20(28-3)10-9-17(15)14-25-12-11-23-22(27)19(25)13-21(26)24-18-7-5-4-6-8-18/h9-10,18-19H,4-8,11-14H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: SOEASYLXIUIJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclohexyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclohexyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.187168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6202211
• LogD (pH = 7.4): 2.5997314
• Log P: 2.6499622
• Molar Refractivity: 110.2432 cm^3
• Polarizability: 42.800064 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.75
• LOG S: -2.14
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5