3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]-3-one

• ChemBase ID: 798925
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1cc2c(cc1)CC(=O)NC12CCNCC1
• Canonical SMILES: O=C1Cc2ccccc2C2(N1)CCNCC2
• InChI: InChI=1S/C13H16N2O/c16-12-9-10-3-1-2-4-11(10)13(15-12)5-7-14-8-6-13/h1-4,14H,5-9H2,(H,15,16)
• InChIKey: HPLNLUQJIUYDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]-3-one
• IUPAC Traditional name: 2,4-dihydrospiro[isoquinoline-1,4'-piperidine]-3-one
• Synonyms: 2H-spiro[isoquinoline-1,4'-piperidine]-3(4H)-one

Database IDs

• CAS Number: 15142-87-7

CALCULATED PROPERTIES

• Acid pKa: 12.676014
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.8492312
• LogD (pH = 7.4): -1.900225
• Log P: 0.34648177
• Molar Refractivity: 62.6851 cm^3
• Polarizability: 24.489553 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%