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

• ChemBase ID: 243462
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C1(=O)c2c(OC3(C1)CCN(CC3)C)cccc2
• Canonical SMILES: CN1CCC2(CC1)CC(=O)c1c(O2)cccc1
• InChI: InChI=1S/C14H17NO2/c1-15-8-6-14(7-9-15)10-12(16)11-4-2-3-5-13(11)17-14/h2-5H,6-10H2,1H3
• InChIKey: DCENWWFAIVPRAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02327479
• PubChem SID: 164299372
• PubChem CID: 1233903

CALCULATED PROPERTIES

• Acid pKa: 14.280063
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94333047
• LogD (pH = 7.4): 0.7689757
• Log P: 1.2621387
• Molar Refractivity: 66.405 cm^3
• Polarizability: 25.85718 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%