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

• ChemBase ID: 385847
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(CC(COc2cc(CNCCc3ccncc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCc1ccncc1
• InChI: InChI=1S/C23H33N3O2/c27-22(18-26-14-3-1-2-4-15-26)19-28-23-7-5-6-21(16-23)17-25-13-10-20-8-11-24-12-9-20/h5-9,11-12,16,22,25,27H,1-4,10,13-15,17-19H2
• InChIKey: PVHNSJXLVKTTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.867603
• LogD (pH = 7.4): -1.1819221
• Log P: 2.8526297
• Molar Refractivity: 113.7045 cm^3
• Polarizability: 44.67587 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.06
• LOG S: -3.07
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 10