1-[benzyl(methyl)amino]-3-[4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 353152
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: N(CC(COc1ccc(cc1)CNCCCOc1cnccc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCCOc1cccnc1
• InChI: InChI=1S/C26H33N3O3/c1-29(19-23-7-3-2-4-8-23)20-24(30)21-32-25-12-10-22(11-13-25)17-27-15-6-16-31-26-9-5-14-28-18-26/h2-5,7-14,18,24,27,30H,6,15-17,19-21H2,1H3
• InChIKey: PCCPBDUFEBVSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[3-(pyridin-3-yloxy)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[3-(3-pyridinyloxy)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079042
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1763742
• LogD (pH = 7.4): -0.21197791
• Log P: 2.973043
• Molar Refractivity: 127.6241 cm^3
• Polarizability: 50.230587 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.92
• LOG S: -3.21
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 14