2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(6-methoxypyridin-2-yl)phenol

• ChemBase ID: 723394
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: n1c(c2cc(c(cc2)O)CNC2CN3CCC2CC3)cccc1OC
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CNC1CN2CCC1CC2)O
• InChI: InChI=1S/C20H25N3O2/c1-25-20-4-2-3-17(22-20)15-5-6-19(24)16(11-15)12-21-18-13-23-9-7-14(18)8-10-23/h2-6,11,14,18,21,24H,7-10,12-13H2,1H3
• InChIKey: WPZFRLQXQORDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-azabicyclo[2.2.2]octan-3-yl}amino)methyl]-4-(6-methoxypyridin-2-yl)phenol
• IUPAC Traditional name: 2-({1-azabicyclo[2.2.2]octan-3-ylamino}methyl)-4-(6-methoxypyridin-2-yl)phenol
• Synonyms: 2-[(1-azabicyclo[2.2.2]oct-3-ylamino)methyl]-4-(6-methoxy-2-pyridinyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.711612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21069826
• LogD (pH = 7.4): 1.2699244
• Log P: 1.718832
• Molar Refractivity: 98.6412 cm^3
• Polarizability: 39.85629 Å^3
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -2.05
• Polar Surface Area: 57.62 Å^2
• Rotatable Bonds: 4