2-(piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 311629
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(=O)C2CCNCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCNCC1
• InChI: InChI=1S/C15H20N2O/c18-15(13-5-8-16-9-6-13)17-10-7-12-3-1-2-4-14(12)11-17/h1-4,13,16H,5-11H2
• InChIKey: BAUPZLTVOMQSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(piperidine-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-(piperidin-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 120848-76-2
• MDL Number: MFCD03372519

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9409679
• LogD (pH = 7.4): -1.3565321
• Log P: 1.2850033
• Molar Refractivity: 72.6131 cm^3
• Polarizability: 28.179482 Å^3
• Polar Surface Area: 32.34 Å^2