ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase ID: 715171
• Molecular Formular: C21H35N3O5
• Molecular Mass: 409.5197
• Monoisotopic Mass: 409.25767124
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=O)OCC)C)OC)O)CCN(CC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)C
• InChI: InChI=1S/C21H35N3O5/c1-5-28-21(26)15-23(3)13-17-6-7-19(27-4)20(12-17)29-16-18(25)14-24-10-8-22(2)9-11-24/h6-7,12,18,25H,5,8-11,13-16H2,1-4H3
• InChIKey: KPCLHYRULFFBQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC Traditional name: ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• Synonyms: ethyl N-{3-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]-4-methoxybenzyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.078741
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4060879
• LogD (pH = 7.4): 0.008182344
• Log P: 0.81541455
• Molar Refractivity: 113.1611 cm^3
• Polarizability: 44.54639 Å^3
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 12

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.55
• LOG S: -0.37
• Polar Surface Area: 74.71 Å^2
• Rotatable Bonds: 9