1'-benzyl-7-methoxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one

• ChemBase ID: 63640
• Molecular Formular: C21H23NO3
• Molecular Mass: 337.41222
• Monoisotopic Mass: 337.1677936
• SMILES: C1(=O)c2ccc(cc2OC2(CCN(Cc3ccccc3)CC2)C1)OC
• Canonical SMILES: COc1ccc2c(c1)OC1(CC2=O)CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H23NO3/c1-24-17-7-8-18-19(23)14-21(25-20(18)13-17)9-11-22(12-10-21)15-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: IUVRAAHOJCKZJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-7-methoxy-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-one
• IUPAC Traditional name: 1'-benzyl-7-methoxy-3H-spiro[1-benzopyran-2,4'-piperidine]-4-one
• Synonyms: 1'-Benzyl-7-methoxy-spiro[chromane-2,4'-piperidine]-4-one

Database IDs

• CAS Number: 868361-89-1
• MDL Number: MFCD08311603
• PubChem SID: 162029379
• PubChem CID: 11515567

CALCULATED PROPERTIES

• Acid pKa: 14.462939
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5361204
• LogD (pH = 7.4): 2.2705657
• Log P: 2.8289406
• Molar Refractivity: 97.4808 cm^3
• Polarizability: 37.970566 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%