2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 272560
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)CN2CCNCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CN1CCNCC1
• InChI: InChI=1S/C15H21N3O/c19-15(12-17-10-7-16-8-11-17)18-9-3-5-13-4-1-2-6-14(13)18/h1-2,4,6,16H,3,5,7-12H2
• InChIKey: CYNQCTLKESINQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 2-(piperazin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD10011127
• PubChem SID: 164328470
• PubChem CID: 28505932

CALCULATED PROPERTIES

• Acid pKa: 17.544254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1063309
• LogD (pH = 7.4): -0.6052294
• Log P: 0.91504955
• Molar Refractivity: 76.1319 cm^3
• Polarizability: 29.694788 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%