1-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 557166
• Molecular Formular: C21H26FNO4
• Molecular Mass: 375.4338432
• Monoisotopic Mass: 375.18458654
• SMILES: N1(CC(O)(CO)CCC1)Cc1cc(OCc2c(F)cccc2)c(cc1)OC
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccc(c(c1)OCc1ccccc1F)OC
• InChI: InChI=1S/C21H26FNO4/c1-26-19-8-7-16(12-23-10-4-9-21(25,14-23)15-24)11-20(19)27-13-17-5-2-3-6-18(17)22/h2-3,5-8,11,24-25H,4,9-10,12-15H2,1H3
• InChIKey: YKKWWDKIDWPDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-({3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-{3-[(2-fluorobenzyl)oxy]-4-methoxybenzyl}-3-(hydroxymethyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.10163209
• LogD (pH = 7.4): 1.8523021
• Log P: 2.4756043
• Molar Refractivity: 102.0415 cm^3
• Polarizability: 39.545853 Å^3
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -2.77
• Polar Surface Area: 62.16 Å^2
• Rotatable Bonds: 7