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

• ChemBase ID: 720731
• Molecular Formular: C25H37N3O3
• Molecular Mass: 427.57958
• Monoisotopic Mass: 427.28349206
• SMILES: c1(c(ccc(c1)OC)CNCCCc1ccccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCCc1ccccc1
• InChI: InChI=1S/C25H37N3O3/c1-27-13-15-28(16-14-27)19-23(29)20-31-25-17-24(30-2)11-10-22(25)18-26-12-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,26,29H,6,9,12-16,18-20H2,1-2H3
• InChIKey: BIJOSBGKKNWQFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.79804
• LogD (pH = 7.4): 0.25249052
• Log P: 2.9093843
• Molar Refractivity: 126.2327 cm^3
• Polarizability: 49.619938 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.33
• LOG S: -2.02
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 11