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

• ChemBase ID: 770692
• Molecular Formular: C22H39N3O3
• Molecular Mass: 393.56336
• Monoisotopic Mass: 393.29914212
• SMILES: N1(CC(COc2c(cc(CN(CC(C)C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(CC(C)C)C)O
• InChI: InChI=1S/C22H39N3O3/c1-6-24-9-11-25(12-10-24)16-20(26)17-28-21-8-7-19(13-22(21)27-5)15-23(4)14-18(2)3/h7-8,13,18,20,26H,6,9-12,14-17H2,1-5H3
• InChIKey: YIQZPAXJHUFGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078751
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.644404
• LogD (pH = 7.4): -0.5041316
• Log P: 2.4358404
• Molar Refractivity: 116.0516 cm^3
• Polarizability: 45.6182 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: 1.99
• LOG S: -0.84
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 8