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

• ChemBase ID: 422054
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccccc2)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN(Cc1ccccc1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C25H37N3O3/c1-4-27(17-21-8-6-5-7-9-21)18-22-10-11-24(30-3)25(16-22)31-20-23(29)19-28-14-12-26(2)13-15-28/h5-11,16,23,29H,4,12-15,17-20H2,1-3H3
• InChIKey: OHJSXZSTPVUEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6633742
• LogD (pH = 7.4): 0.81702566
• Log P: 2.9160104
• Molar Refractivity: 126.92 cm^3
• Polarizability: 49.696136 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.27
• LOG S: -1.39
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 9