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

• ChemBase ID: 328846
• Molecular Formular: C23H32ClN3O2
• Molecular Mass: 417.97208
• Monoisotopic Mass: 417.21830496
• SMILES: N1(CC(COc2cc(CNCc3c(Cl)cccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1ccccc1Cl)O
• InChI: InChI=1S/C23H32ClN3O2/c1-2-26-10-12-27(13-11-26)17-21(28)18-29-22-8-5-6-19(14-22)15-25-16-20-7-3-4-9-23(20)24/h3-9,14,21,25,28H,2,10-13,15-18H2,1H3
• InChIKey: AJZPKUVQOHCHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 119.9669 cm^3
• Polarizability: 47.189163 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.078925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0568674
• LogD (pH = 7.4): 1.440781
• Log P: 3.2946782

供应商提供(Chembridge)

• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -2.26