3-benzyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281950
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: C1(C2CC1CN(C2)Cc1ccccc1)(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C1(O)C2CN(CC1C2)Cc1ccccc1
• InChI: InChI=1S/C20H23NO2/c1-23-19-9-7-16(8-10-19)20(22)17-11-18(20)14-21(13-17)12-15-5-3-2-4-6-15/h2-10,17-18,22H,11-14H2,1H3
• InChIKey: QYTFAGWHTOOKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 3-benzyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 3-benzyl-6-(4-methoxyphenyl)-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442698
• PubChem SID: 180667481
• PubChem CID: 47003610

CALCULATED PROPERTIES

• Acid pKa: 13.714242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2826409
• LogD (pH = 7.4): 1.4087434
• Log P: 2.7736254
• Molar Refractivity: 91.72 cm^3
• Polarizability: 36.03054 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%