3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 700431
• Molecular Formular: C23H32F2N4O2
• Molecular Mass: 434.5225864
• Monoisotopic Mass: 434.24933272
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CC1N(CCNC1=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H32F2N4O2/c24-19-8-4-5-17(22(19)25)16-29-10-9-26-23(31)20(29)15-21(30)28-13-11-27(12-14-28)18-6-2-1-3-7-18/h4-5,8,18,20H,1-3,6-7,9-16H2,(H,26,31)
• InChIKey: CPRKNRNZFFTZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(4-cyclohexylpiperazin-1-yl)-2-oxoethyl]-4-[(2,3-difluorophenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(4-cyclohexyl-1-piperazinyl)-2-oxoethyl]-4-(2,3-difluorobenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.799021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6748296
• LogD (pH = 7.4): 1.2295095
• Log P: 2.1369903
• Molar Refractivity: 115.0772 cm^3
• Polarizability: 44.28418 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.97
• LOG S: -1.83
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5