1-(azocan-1-yl)-3-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 324852
• Molecular Formular: C25H35FN2O3
• Molecular Mass: 430.5554032
• Monoisotopic Mass: 430.26317121
• SMILES: c1(OCC(CN2CCCCCCC2)O)c(ccc(c1)CNCc1c(F)cccc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCCCC1)O)CNCc1ccccc1F
• InChI: InChI=1S/C25H35FN2O3/c1-30-24-12-11-20(16-27-17-21-9-5-6-10-23(21)26)15-25(24)31-19-22(29)18-28-13-7-3-2-4-8-14-28/h5-6,9-12,15,22,27,29H,2-4,7-8,13-14,16-19H2,1H3
• InChIKey: GSXJJPKZFLXSLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-[5-({[(2-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azocanyl)-3-(5-{[(2-fluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.695352
• LogD (pH = 7.4): 1.4052935
• Log P: 4.2112403
• Molar Refractivity: 122.387 cm^3
• Polarizability: 47.80239 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.06
• LOG S: -3.73
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9