2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

• ChemBase ID: 567147
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)CC1CCCCC1
• Canonical SMILES: COc1ccccc1CCNC(=O)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C22H33N3O3/c1-28-20-10-6-5-9-18(20)11-12-23-21(26)15-19-22(27)24-13-14-25(19)16-17-7-3-2-4-8-17/h5-6,9-10,17,19H,2-4,7-8,11-16H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BIKSAIXFFPTZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.103774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.007899397
• LogD (pH = 7.4): 1.723875
• Log P: 2.2267933
• Molar Refractivity: 109.6466 cm^3
• Polarizability: 42.954662 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: 3.83
• LOG S: -2.62
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7