1-[4-({[(4-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase ID: 755319
• Molecular Formular: C22H29FN2O4
• Molecular Mass: 404.4750632
• Monoisotopic Mass: 404.21113564
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2ccc(F)cc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCc2ccc(cc2)F)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H29FN2O4/c1-27-22-12-18(14-24-13-17-2-5-19(23)6-3-17)4-7-21(22)29-16-20(26)15-25-8-10-28-11-9-25/h2-7,12,20,24,26H,8-11,13-16H2,1H3
• InChIKey: FLCAEJHSKQFNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(4-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(4-fluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• Synonyms: 1-(4-{[(4-fluorobenzyl)amino]methyl}-2-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078622
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7223358
• LogD (pH = 7.4): 0.89063
• Log P: 2.2532363
• Molar Refractivity: 110.1175 cm^3
• Polarizability: 42.98545 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.73
• LOG S: -2.26
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 9