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

• ChemBase ID: 593745
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: N1(CC(COc2cc(CNCCCOc3cnccc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCOc1cccnc1
• InChI: InChI=1S/C24H35N3O3/c28-22(19-27-13-3-1-2-4-14-27)20-30-23-9-5-8-21(16-23)17-25-12-7-15-29-24-10-6-11-26-18-24/h5-6,8-11,16,18,22,25,28H,1-4,7,12-15,17,19-20H2
• InChIKey: OGLNNJUCINXCLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079248
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9932122
• LogD (pH = 7.4): -1.2784623
• Log P: 2.5435047
• Molar Refractivity: 119.7545 cm^3
• Polarizability: 47.26337 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.83
• LOG S: -3.08
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 12