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

• ChemBase ID: 648718
• Molecular Formular: C23H37N5O3
• Molecular Mass: 431.57158
• Monoisotopic Mass: 431.28964007
• SMILES: c1(n(ccn1)CC)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C23H37N5O3/c1-5-28-9-8-24-23(28)17-26(3)15-19-6-7-21(30-4)14-22(19)31-18-20(29)16-27-12-10-25(2)11-13-27/h6-9,14,20,29H,5,10-13,15-18H2,1-4H3
• InChIKey: YISMWHZZFSYXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078901
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.254982
• LogD (pH = 7.4): 0.25494313
• Log P: 1.0943828
• Molar Refractivity: 124.0985 cm^3
• Polarizability: 48.25487 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.46
• LOG S: -0.44
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 9