2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

• ChemBase ID: 846166
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1N(CCNC1=O)CC1CCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-3-24-11-9-21-18(24)15-23(2)19(26)13-17-20(27)22-10-12-25(17)14-16-7-5-4-6-8-16/h9,11,16-17H,3-8,10,12-15H2,1-2H3,(H,22,27)
• InChIKey: XFKJWKHAZVXNFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-[(1-ethylimidazol-2-yl)methyl]-N-methylacetamide
• Synonyms: 2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -1.07

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.163447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8193722
• LogD (pH = 7.4): 0.31823817
• Log P: 0.85466
• Molar Refractivity: 105.2522 cm^3
• Polarizability: 40.861748 Å^3
• Polar Surface Area: 70.47 Å^2