2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase ID: 773775
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CCC1)cccc2)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCCN1CCCc2c1cccc2)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)16-26-14-11-24-22(28)20(26)15-21(27)23-10-6-13-25-12-5-8-18-7-3-4-9-19(18)25/h3-4,7,9,17,20H,5-6,8,10-16H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: NEDSOAJZKWPDDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.276576
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25871724
• LogD (pH = 7.4): 1.6345029
• Log P: 1.9555318
• Molar Refractivity: 113.1086 cm^3
• Polarizability: 43.34132 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.08
• LOG S: -2.79
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7