[(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine

• ChemBase ID: 574061
• Molecular Formular: C22H27F3N2
• Molecular Mass: 376.4583896
• Monoisotopic Mass: 376.21263353
• SMILES: c1(c(c(F)ccc1)F)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: CN(Cc1cccc(c1F)F)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C22H27F3N2/c1-26(16-19-3-2-4-21(24)22(19)25)15-18-10-13-27(14-11-18)12-9-17-5-7-20(23)8-6-17/h2-8,18H,9-16H2,1H3
• InChIKey: XHPALAHFTVJXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• IUPAC Traditional name: [(2,3-difluorophenyl)methyl]({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)methylamine
• Synonyms: (2,3-difluorobenzyl)({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9008584
• LogD (pH = 7.4): 2.3175263
• Log P: 4.8432894
• Molar Refractivity: 104.8866 cm^3
• Polarizability: 39.545826 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.94
• LOG S: -3.99
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 7