1-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 549707
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: N1(CC(COc2ccc(CN(Cc3cc(Cl)ccc3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C23H32ClN3O2/c1-25-10-12-27(13-11-25)17-22(28)18-29-23-8-6-19(7-9-23)15-26(2)16-20-4-3-5-21(24)14-20/h3-9,14,22,28H,10-13,15-18H2,1-2H3
• InChIKey: LLZFSLKGSYJBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-[4-({[(3-chlorophenyl)methyl](methyl)amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• Synonyms: 1-(4-{[(3-chlorobenzyl)(methyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078925
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0505316
• LogD (pH = 7.4): 1.4906704
• Log P: 3.3209183
• Molar Refractivity: 120.513 cm^3
• Polarizability: 47.185062 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.75
• LOG S: -1.69
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 9