1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 689337
• Molecular Formular: C24H34FN3O3
• Molecular Mass: 431.5434632
• Monoisotopic Mass: 431.25842018
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H34FN3O3/c1-26-10-12-28(13-11-26)17-22(29)18-31-24-14-23(30-3)9-6-20(24)16-27(2)15-19-4-7-21(25)8-5-19/h4-9,14,22,29H,10-13,15-18H2,1-3H3
• InChIKey: ZEISMTVWPNZWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-(2-{[(4-fluorobenzyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9583111
• LogD (pH = 7.4): 1.4871386
• Log P: 2.7019043
• Molar Refractivity: 122.3878 cm^3
• Polarizability: 47.48757 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.23
• LOG S: -0.95
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9