1'-benzyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-ol

• ChemBase ID: 237881
• Molecular Formular: C20H23NO2
• Molecular Mass: 309.40212
• Monoisotopic Mass: 309.17287898
• SMILES: O1C2(CC(c3c1cccc3)O)CCN(Cc1ccccc1)CC2
• Canonical SMILES: OC1CC2(CCN(CC2)Cc2ccccc2)Oc2c1cccc2
• InChI: InChI=1S/C20H23NO2/c22-18-14-20(23-19-9-5-4-8-17(18)19)10-12-21(13-11-20)15-16-6-2-1-3-7-16/h1-9,18,22H,10-15H2
• InChIKey: DESNMRTXEZYQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-benzyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-ol
• IUPAC Traditional name: 1'-benzyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-ol
• Synonyms: 1'-benzyl-3,4-dihydrospiro[1-benzopyran-2,4'-piperidine]-4-ol

Database IDs

• MDL Number: MFCD22375296
• PubChem SID: 164293791
• PubChem CID: 12887957

CALCULATED PROPERTIES

• Acid pKa: 14.140184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28092483
• LogD (pH = 7.4): 1.4507262
• Log P: 2.6714747
• Molar Refractivity: 91.857 cm^3
• Polarizability: 36.030895 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%