2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenoxyethyl)acetamide

• ChemBase ID: 816890
• Molecular Formular: C22H33N3O3
• Molecular Mass: 387.51572
• Monoisotopic Mass: 387.25219193
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)CCOc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-24(14-15-28-19-10-6-3-7-11-19)21(26)16-20-22(27)23-12-13-25(20)17-18-8-4-2-5-9-18/h3,6-7,10-11,18,20H,2,4-5,8-9,12-17H2,1H3,(H,23,27)
• InChIKey: FMXYWDXHAGHPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.160985
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.004377986
• LogD (pH = 7.4): 1.7181016
• Log P: 2.239056
• Molar Refractivity: 109.2647 cm^3
• Polarizability: 42.957195 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.84
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8