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

• ChemBase ID: 794399
• Molecular Formular: C26H34F2N2O
• Molecular Mass: 428.5577664
• Monoisotopic Mass: 428.26392016
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)CCc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C26H34F2N2O/c27-23-8-7-22(25(28)17-23)18-26(20-31)12-4-13-30(19-26)24-10-15-29(16-11-24)14-9-21-5-2-1-3-6-21/h1-3,5-8,17,24,31H,4,9-16,18-20H2
• InChIKey: PYGMBZWJEZXOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.6420576
• LogD (pH = 7.4): 2.0247715
• Log P: 4.406455
• Molar Refractivity: 122.722 cm^3
• Polarizability: 47.06597 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.060298
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.86
• LOG S: -4.21
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3