1-[(2,4-difluorophenyl)methyl]-5-[4-(2-methylphenyl)piperazin-1-yl]azepan-2-one

• ChemBase ID: 847553
• Molecular Formular: C24H29F2N3O
• Molecular Mass: 413.5033664
• Monoisotopic Mass: 413.227869
• SMILES: N1(C(=O)CCC(N2CCN(c3c(C)cccc3)CC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC(CCC1=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H29F2N3O/c1-18-4-2-3-5-23(18)28-14-12-27(13-15-28)21-8-9-24(30)29(11-10-21)17-19-6-7-20(25)16-22(19)26/h2-7,16,21H,8-15,17H2,1H3
• InChIKey: MEGFKJRYQDCSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluorophenyl)methyl]-5-[4-(2-methylphenyl)piperazin-1-yl]azepan-2-one
• IUPAC Traditional name: 1-[(2,4-difluorophenyl)methyl]-5-[4-(2-methylphenyl)piperazin-1-yl]azepan-2-one
• Synonyms: 1-(2,4-difluorobenzyl)-5-[4-(2-methylphenyl)-1-piperazinyl]-2-azepanone

CALCULATED PROPERTIES

JChem

• Polarizability: 43.67459 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1220952
• LogD (pH = 7.4): 2.8624008
• Log P: 4.0439763
• Molar Refractivity: 116.3445 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -4.59