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

• ChemBase ID: 503444
• Molecular Formular: C24H28F2N4O2
• Molecular Mass: 442.5015264
• Monoisotopic Mass: 442.2180326
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1C)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N4O2/c1-17-5-2-3-8-20(17)28-11-13-29(14-12-28)22(31)15-21-24(32)27-9-10-30(21)16-18-6-4-7-19(25)23(18)26/h2-8,21H,9-16H2,1H3,(H,27,32)
• InChIKey: LSEJLPMGXRAQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826109
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6037402
• LogD (pH = 7.4): 2.7402296
• Log P: 2.7422614
• Molar Refractivity: 119.6027 cm^3
• Polarizability: 44.926666 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: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -3.38
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 5