1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 839209
• Molecular Formular: C20H24F2N2O2
• Molecular Mass: 362.4135664
• Monoisotopic Mass: 362.18058446
• SMILES: c1(c(c(CN2CCN(CC2)CCOc2ccccc2)ccc1F)F)OC
• Canonical SMILES: COc1c(F)ccc(c1F)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H24F2N2O2/c1-25-20-18(21)8-7-16(19(20)22)15-24-11-9-23(10-12-24)13-14-26-17-5-3-2-4-6-17/h2-8H,9-15H2,1H3
• InChIKey: IOIWTJQTCJNGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-[(2,4-difluoro-3-methoxyphenyl)methyl]-4-(2-phenoxyethyl)piperazine
• Synonyms: 1-(2,4-difluoro-3-methoxybenzyl)-4-(2-phenoxyethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4585553
• LogD (pH = 7.4): 3.128705
• Log P: 3.5335443
• Molar Refractivity: 98.099 cm^3
• Polarizability: 37.653458 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -3.14
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 7