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

• ChemBase ID: 322105
• Molecular Formular: C24H35N3O2
• Molecular Mass: 397.5536
• Monoisotopic Mass: 397.27292738
• SMILES: N1(CC(COc2cc(CNCCCc3cnccc3)ccc2)O)CCCCCC1
• Canonical SMILES: OC(CN1CCCCCC1)COc1cccc(c1)CNCCCc1cccnc1
• InChI: InChI=1S/C24H35N3O2/c28-23(19-27-14-3-1-2-4-15-27)20-29-24-11-5-8-22(16-24)18-26-13-7-10-21-9-6-12-25-17-21/h5-6,8-9,11-12,16-17,23,26,28H,1-4,7,10,13-15,18-20H2
• InChIKey: PEMAHQHMWOKPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07926
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4739263
• LogD (pH = 7.4): -0.8769406
• Log P: 3.2971983
• Molar Refractivity: 118.3055 cm^3
• Polarizability: 46.52277 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.44
• LOG S: -3.46
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 11