1-[benzyl(methyl)amino]-3-[4-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 327309
• Molecular Formular: C26H33N3O2
• Molecular Mass: 419.55912
• Monoisotopic Mass: 419.25727731
• SMILES: n1c(ccc(c1)CC)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: CCc1ccc(nc1)CNCc1ccc(cc1)OCC(CN(Cc1ccccc1)C)O
• InChI: InChI=1S/C26H33N3O2/c1-3-21-9-12-24(28-16-21)17-27-15-22-10-13-26(14-11-22)31-20-25(30)19-29(2)18-23-7-5-4-6-8-23/h4-14,16,25,27,30H,3,15,17-20H2,1-2H3
• InChIKey: ODFHSTUCJXXLQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[(5-ethylpyridin-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[(5-ethyl-2-pyridinyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1947107
• LogD (pH = 7.4): 2.2653255
• Log P: 4.0329685
• Molar Refractivity: 125.9391 cm^3
• Polarizability: 49.49477 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.25
• LOG S: -3.93
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11