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

• ChemBase ID: 688360
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCN1c2c(CCC1)cccc2)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C26H34N4O3/c1-2-33-22-11-9-20(10-12-22)19-30-17-14-28-26(32)24(30)18-25(31)27-13-16-29-15-5-7-21-6-3-4-8-23(21)29/h3-4,6,8-12,24H,2,5,7,13-19H2,1H3,(H,27,31)(H,28,32)
• InChIKey: LTRQYCWHYCTWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7429572
• LogD (pH = 7.4): 2.5472019
• Log P: 2.5748787
• Molar Refractivity: 130.3234 cm^3
• Polarizability: 49.925766 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.5
• LOG S: -3.41
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 7