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

• ChemBase ID: 389686
• Molecular Formular: C22H27F2NO
• Molecular Mass: 359.4526864
• Monoisotopic Mass: 359.20607093
• SMILES: C1(Cc2c(cc(cc2)F)F)(CN(CCCc2ccccc2)CCC1)CO
• Canonical SMILES: OCC1(CCCN(C1)CCCc1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H27F2NO/c23-20-10-9-19(21(24)14-20)15-22(17-26)11-5-13-25(16-22)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-10,14,26H,4-5,8,11-13,15-17H2
• InChIKey: AEDZXCSGSXCFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060312
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6252786
• LogD (pH = 7.4): 3.2205212
• Log P: 4.824218
• Molar Refractivity: 101.8719 cm^3
• Polarizability: 38.904243 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -5.21
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 7