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

• ChemBase ID: 123860
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: N1(C(=O)CN2CCNCC2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CN1CCNCC1
• InChI: InChI=1S/C15H21N3O/c19-15(12-17-9-6-16-7-10-17)18-8-5-13-3-1-2-4-14(13)11-18/h1-4,16H,5-12H2
• InChIKey: ICDIJXYPPKYBSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218213
• PubChem CID: 28505809

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.49058
• LogD (pH = 7.4): -0.988511
• Log P: 0.53699553
• Molar Refractivity: 76.3659 cm^3
• Polarizability: 29.704348 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true