7-[4-(piperazin-1-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 115321
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: N1c2cc(ccc2CCC1=O)OCCCCN1CCNCC1
• Canonical SMILES: O=C1CCc2c(N1)cc(cc2)OCCCCN1CCNCC1
• InChI: InChI=1S/C17H25N3O2/c21-17-6-4-14-3-5-15(13-16(14)19-17)22-12-2-1-9-20-10-7-18-8-11-20/h3,5,13,18H,1-2,4,6-12H2,(H,19,21)
• InChIKey: BGECCGLYOLVXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(piperazin-1-yl)butoxy]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 7-[4-(piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 7-(4-piperazin-1-ylbutoxy)-3,4-dihydroquinolin-2(1H)-one hydrochloride

Database IDs

• MDL Number: MFCD16652871
• PubChem SID: 162100009
• PubChem CID: 33676915

CALCULATED PROPERTIES

• Acid pKa: 13.512146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9696935
• LogD (pH = 7.4): -0.6163058
• Log P: 1.4189862
• Molar Refractivity: 88.9336 cm^3
• Polarizability: 34.04997 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.076

Product Information

• Purity: 95+%
• Salt Data: HCl