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

• ChemBase ID: 262733
• Molecular Formular: C20H21NO2
• Molecular Mass: 307.38624
• Monoisotopic Mass: 307.15722892
• SMILES: C1(=O)c2c(OC3(C1)CCN(Cc1ccccc1)CC3)cccc2
• Canonical SMILES: O=C1CC2(CCN(CC2)Cc2ccccc2)Oc2c1cccc2
• InChI: InChI=1S/C20H21NO2/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/h1-9H,10-15H2
• InChIKey: VYTXCPHULMDKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02182972
• PubChem SID: 164318643
• PubChem CID: 2427316

CALCULATED PROPERTIES

• Acid pKa: 14.279459
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6665765
• LogD (pH = 7.4): 2.4069288
• Log P: 2.9866118
• Molar Refractivity: 91.0176 cm^3
• Polarizability: 35.467125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.523

Product Information

• Purity: 95%