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

• ChemBase ID: 48953
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(C(=O)C2NCCCC2)Cc2c(CC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)C1CCCCN1.Cl
• InChI: InChI=1S/C15H20N2O.ClH/c18-15(14-7-3-4-9-16-14)17-10-8-12-5-1-2-6-13(12)11-17;/h1-2,5-6,14,16H,3-4,7-11H2;1H
• InChIKey: SIGUYCXJHRTHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidine-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline hydrochloride
• Synonyms: 3,4-Dihydro-2(1H)-isoquinolinyl(2-piperidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562194
• PubChem SID: 162053716
• PubChem CID: 53445993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2576404
• LogD (pH = 7.4): 0.2537995
• Log P: 1.7521983
• Molar Refractivity: 72.2031 cm^3
• Polarizability: 28.179482 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false