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

• ChemBase ID: 529374
• Molecular Formular: C23H33N3O3
• Molecular Mass: 399.52642
• Monoisotopic Mass: 399.25219193
• SMILES: N1(CC(COc2cc(CNCCOc3cnccc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCOc1cccnc1
• InChI: InChI=1S/C23H33N3O3/c27-21(18-26-12-3-1-2-4-13-26)19-29-22-8-5-7-20(15-22)16-25-11-14-28-23-9-6-10-24-17-23/h5-10,15,17,21,25,27H,1-4,11-14,16,18-19H2
• InChIKey: XTBCYYZGHYEEHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 11
• H Acceptors: 6
• H Donor: 2
• Log P: 3.43
• LOG S: -2.73
• Polar Surface Area: 66.85 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.079244
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.9456534
• LogD (pH = 7.4): -1.0057298
• Log P: 2.4835448
• Molar Refractivity: 114.8891 cm^3
• Polarizability: 45.41999 Å^3
• Polar Surface Area: 66.85 Å^2
• Rotatable Bonds: 11