2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

• ChemBase ID: 515299
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc[nH]1)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c23-16(21-11-15-18-6-7-19-15)10-14-17(24)20-8-9-22(14)12-13-4-2-1-3-5-13/h6-7,13-14H,1-5,8-12H2,(H,18,19)(H,20,24)(H,21,23)
• InChIKey: OMEOPFHBCDAQBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.568553
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.6892474
• LogD (pH = 7.4): -0.4775046
• Log P: 0.050499883
• Molar Refractivity: 90.7102 cm^3
• Polarizability: 35.429523 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.17
• LOG S: -2.8
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6