{1-benzyl-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase ID: 360727
• Molecular Formular: C20H23F2NO
• Molecular Mass: 331.3995264
• Monoisotopic Mass: 331.1747708
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H23F2NO/c21-18-8-7-17(19(22)11-18)12-20(15-24)9-4-10-23(14-20)13-16-5-2-1-3-6-16/h1-3,5-8,11,24H,4,9-10,12-15H2
• InChIKey: GKRRTMNIFDTWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2463667
• LogD (pH = 7.4): 3.0034926
• Log P: 4.0909877
• Molar Refractivity: 92.5159 cm^3
• Polarizability: 35.29871 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.92
• LOG S: -3.27
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 5