2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide

• ChemBase ID: 527647
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1c2c(CCC1)cccc2)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C25H32N4O3/c1-32-21-9-4-6-19(16-21)18-29-15-12-27-25(31)23(29)17-24(30)26-11-14-28-13-5-8-20-7-2-3-10-22(20)28/h2-4,6-7,9-10,16,23H,5,8,11-15,17-18H2,1H3,(H,26,30)(H,27,31)
• InChIKey: GJMQSAIGJOSKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1920729
• Log P: 2.2180707
• Molar Refractivity: 125.5748 cm^3
• Polarizability: 48.084633 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.977065
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4099221

供应商提供(Chembridge)

• Log P: 3.98
• LOG S: -2.82
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2