3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one

• ChemBase ID: 563367
• Molecular Formular: C19H32N4O3
• Molecular Mass: 364.48238
• Monoisotopic Mass: 364.2474409
• SMILES: C(C1N(CC2CCCCC2)CCNC1=O)C(=O)N1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C)CC1N(CCNC1=O)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O3/c1-15(24)21-9-11-22(12-10-21)18(25)13-17-19(26)20-7-8-23(17)14-16-5-3-2-4-6-16/h16-17H,2-14H2,1H3,(H,20,26)
• InChIKey: QJHWAVDOKVFKIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• IUPAC Traditional name: 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-4-(cyclohexylmethyl)piperazin-2-one
• Synonyms: 3-[2-(4-acetyl-1-piperazinyl)-2-oxoethyl]-4-(cyclohexylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207091
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5055244
• LogD (pH = 7.4): -0.8022616
• Log P: -0.33097968
• Molar Refractivity: 99.0338 cm^3
• Polarizability: 38.719208 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.87
• LOG S: 0.15
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 4