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

• ChemBase ID: 735141
• Molecular Formular: C20H35N3O4
• Molecular Mass: 381.5096
• Monoisotopic Mass: 381.26275662
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCOC)C)OC)O)CCN(CC1)C
• Canonical SMILES: COCCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)C
• InChI: InChI=1S/C20H35N3O4/c1-21-7-9-23(10-8-21)15-18(24)16-27-20-13-17(5-6-19(20)26-4)14-22(2)11-12-25-3/h5-6,13,18,24H,7-12,14-16H2,1-4H3
• InChIKey: SKBONWVVEOGQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078742
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.470497
• LogD (pH = 7.4): -0.92528385
• Log P: 0.7877537
• Molar Refractivity: 108.6023 cm^3
• Polarizability: 42.62275 Å^3
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.07
• LOG S: 0.49
• Polar Surface Area: 57.64 Å^2
• Rotatable Bonds: 9