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

• ChemBase ID: 49011
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: N1(C(=O)C2CCNCC2)c2c(CCC1)cccc2.Cl
• Canonical SMILES: O=C(N1CCCc2c1cccc2)C1CCNCC1.Cl
• InChI: InChI=1S/C15H20N2O.ClH/c18-15(13-7-9-16-10-8-13)17-11-3-5-12-4-1-2-6-14(12)17;/h1-2,4,6,13,16H,3,5,7-11H2;1H
• InChIKey: NPAXSHSRAUZKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562235
• PubChem SID: 162053774
• PubChem CID: 53445992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5629131
• LogD (pH = 7.4): -0.9784653
• Log P: 1.6630573
• Molar Refractivity: 72.3791 cm^3
• Polarizability: 28.169998 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