2-(2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 433928
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1c(OCC(=O)N2CCCCC2)cccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-26-22-18-9-10-19(22)15-23(14-18)13-17-7-3-4-8-20(17)27-16-21(25)24-11-5-2-6-12-24/h3-4,7-8,18-19,22H,2,5-6,9-16H2,1H3/t18-,19+,22+
• InChIKey: VPOUUJPPGLOEBD-NGRWLJPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(2-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: (8-syn)-8-methoxy-3-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-3-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.586203
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9526702
• LogD (pH = 7.4): 0.693676
• Log P: 2.1818376
• Molar Refractivity: 106.4122 cm^3
• Polarizability: 41.705757 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -3.81
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 6