1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine

• ChemBase ID: 676561
• Molecular Formular: C24H31F2N3O2
• Molecular Mass: 431.5186464
• Monoisotopic Mass: 431.23843369
• SMILES: N1(C2CN(Cc3c(OC(F)F)cccc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C24H31F2N3O2/c1-30-22-10-8-20(9-11-22)28-13-15-29(16-14-28)21-6-4-12-27(18-21)17-19-5-2-3-7-23(19)31-24(25)26/h2-3,5,7-11,21,24H,4,6,12-18H2,1H3
• InChIKey: GJKZIFVJLLCSGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• IUPAC Traditional name: 1-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-4-(4-methoxyphenyl)piperazine
• Synonyms: 1-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7865833
• LogD (pH = 7.4): 3.5793037
• Log P: 4.748507
• Molar Refractivity: 119.3149 cm^3
• Polarizability: 45.493515 Å^3
• Polar Surface Area: 28.18 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: 4.15
• LOG S: -3.55
• Polar Surface Area: 28.18 Å^2
• Rotatable Bonds: 6