1-(2-methoxy-5-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase ID: 544078
• Molecular Formular: C22H39N3O4
• Molecular Mass: 409.56276
• Monoisotopic Mass: 409.29405674
• SMILES: N1(CC(COc2c(ccc(CN(C(C)C)CCOC)c2)OC)O)CCN(CC1)C
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C22H39N3O4/c1-18(2)25(12-13-27-4)15-19-6-7-21(28-5)22(14-19)29-17-20(26)16-24-10-8-23(3)9-11-24/h6-7,14,18,20,26H,8-13,15-17H2,1-5H3
• InChIKey: MXQJULDEZIMTGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078744
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.1081347
• LogD (pH = 7.4): -0.6728924
• Log P: 1.5611367
• Molar Refractivity: 117.7697 cm^3
• Polarizability: 46.30533 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.91
• LOG S: 0.13
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 9