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

• ChemBase ID: 495751
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(CC(COc2cc(CNCCCc3ccccc3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCCCc1ccccc1
• InChI: InChI=1S/C23H32N2O3/c26-22(18-25-12-14-27-15-13-25)19-28-23-10-4-8-21(16-23)17-24-11-5-9-20-6-2-1-3-7-20/h1-4,6-8,10,16,22,24,26H,5,9,11-15,17-19H2
• InChIKey: RWKSCBRZFLGXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3515966
• LogD (pH = 7.4): 0.6005385
• Log P: 3.0014355
• Molar Refractivity: 112.7939 cm^3
• Polarizability: 44.42335 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.17
• LOG S: -2.65
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 11