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

• ChemBase ID: 821636
• Molecular Formular: C23H33N3O2
• Molecular Mass: 383.52702
• Monoisotopic Mass: 383.25727731
• SMILES: N1(CC(COc2cc(CN(Cc3ncccc3)C)ccc2)O)CCCCCC1
• Canonical SMILES: CN(Cc1ccccn1)Cc1cccc(c1)OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C23H33N3O2/c1-25(17-21-10-4-5-12-24-21)16-20-9-8-11-23(15-20)28-19-22(27)18-26-13-6-2-3-7-14-26/h4-5,8-12,15,22,27H,2-3,6-7,13-14,16-19H2,1H3
• InChIKey: DPTMRROKHUGGLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07924
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.837491
• LogD (pH = 7.4): 0.9942574
• Log P: 3.0284882
• Molar Refractivity: 113.722 cm^3
• Polarizability: 44.7535 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -2.52
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 9