5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane

• ChemBase ID: 566947
• Molecular Formular: C24H31N3O
• Molecular Mass: 377.52244
• Monoisotopic Mass: 377.24671263
• SMILES: C12(Oc3cc(CN4CCC(CC4)c4ccncc4)ccc3)CN(CC1)CCC2
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccc(c1)OC12CCCN(C2)CC1
• InChI: InChI=1S/C24H31N3O/c1-3-20(17-23(4-1)28-24-9-2-13-27(19-24)16-10-24)18-26-14-7-22(8-15-26)21-5-11-25-12-6-21/h1,3-6,11-12,17,22H,2,7-10,13-16,18-19H2
• InChIKey: NAEKDIOCCWEPNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 5-(3-{[4-(pyridin-4-yl)piperidin-1-yl]methyl}phenoxy)-1-azabicyclo[3.2.1]octane
• Synonyms: 5-{3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenoxy}-1-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.445424
• LogD (pH = 7.4): -0.50321203
• Log P: 3.1069007
• Molar Refractivity: 113.7089 cm^3
• Polarizability: 44.45404 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -1.86
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 5