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

• ChemBase ID: 89246
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: N1C(c2ccccc2CC1)CC1CCNCC1
• Canonical SMILES: N1CCC(CC1)CC1NCCc2c1cccc2
• InChI: InChI=1S/C15H22N2/c1-2-4-14-13(3-1)7-10-17-15(14)11-12-5-8-16-9-6-12/h1-4,12,15-17H,5-11H2
• InChIKey: IZWALCQMIJVJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(piperidin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 4-[(1,2,3,4-Tetrahydroisoquinolin-1-yl)methyl]piperidine; 1-[(Piperidin-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD04113821
• PubChem SID: 162076128
• PubChem CID: 3271413

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.316405
• LogD (pH = 7.4): -2.848519
• Log P: 2.102224
• Molar Refractivity: 71.9382 cm^3
• Polarizability: 28.467907 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant