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

• ChemBase ID: 48955
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(C(=O)C2NCCCC2)c2c(CCC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C1CCCCN1.Cl
• InChI: InChI=1S/C15H20N2O.ClH/c18-15(13-8-3-4-10-16-13)17-11-5-7-12-6-1-2-9-14(12)17;/h1-2,6,9,13,16H,3-5,7-8,10-11H2;1H
• InChIKey: QSXSMIHZBBQLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-2-carbonyl)-1,2,3,4-tetrahydroquinoline hydrochloride
• IUPAC Traditional name: 1-(piperidine-2-carbonyl)-3,4-dihydro-2H-quinoline hydrochloride
• Synonyms: 3,4-Dihydro-1(2H)-quinolinyl(2-piperidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562196
• PubChem SID: 162053718
• PubChem CID: 53445989

CALCULATED PROPERTIES

• Acid pKa: 18.163084
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70893884
• LogD (pH = 7.4): 0.9473942
• Log P: 2.1302524
• Molar Refractivity: 71.9691 cm^3
• Polarizability: 28.169867 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