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

• ChemBase ID: 674342
• Molecular Formular: C25H31N3O3
• Molecular Mass: 421.53194
• Monoisotopic Mass: 421.23654187
• SMILES: N(CC(COc1ccc(cc1)CNCCOc1cnccc1)O)(Cc1ccccc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCCOc1cccnc1
• InChI: InChI=1S/C25H31N3O3/c1-28(18-22-6-3-2-4-7-22)19-23(29)20-31-24-11-9-21(10-12-24)16-27-14-15-30-25-8-5-13-26-17-25/h2-13,17,23,27,29H,14-16,18-20H2,1H3
• InChIKey: XKUNAGSZHQOAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1486607
• LogD (pH = 7.4): 0.042145196
• Log P: 2.9130833
• Molar Refractivity: 122.7587 cm^3
• Polarizability: 48.385937 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.53
• LOG S: -2.86
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 13