2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 310384
• Molecular Formular: C14H20N2
• Molecular Mass: 216.322
• Monoisotopic Mass: 216.16264865
• SMILES: N1(Cc2c(CC1)cccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H20N2/c1-2-4-13-11-16(10-7-12(13)3-1)14-5-8-15-9-6-14/h1-4,14-15H,5-11H2
• InChIKey: IKPZUTBWXLFVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-PIPERIDIN-4-YL-1,2,3,4-TETRAHYDRO-ISOQUINOLINE; 2-piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 200413-62-3
• MDL Number: MFCD06738859

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.9384882
• LogD (pH = 7.4): -1.1938434
• Log P: 1.5982893
• Molar Refractivity: 68.0667 cm^3
• Polarizability: 26.621523 Å^3
• Polar Surface Area: 15.27 Å^2
• H Acceptors: 2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%