1-[benzyl(methyl)amino]-3-(4-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 834220
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: N(CC(COc1ccc(cc1)CNCC1CCOCC1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCC1CCOCC1
• InChI: InChI=1S/C24H34N2O3/c1-26(17-22-5-3-2-4-6-22)18-23(27)19-29-24-9-7-20(8-10-24)15-25-16-21-11-13-28-14-12-21/h2-10,21,23,25,27H,11-19H2,1H3
• InChIKey: HEQUFHPHWHMJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-(4-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-(4-{[(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-(4-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.07907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.2296774
• LogD (pH = 7.4): -0.790628
• Log P: 2.9084928
• Molar Refractivity: 117.6569 cm^3
• Polarizability: 46.34272 Å^3
• Polar Surface Area: 53.96 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 11
• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -2.66
• Polar Surface Area: 53.96 Å^2