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

• ChemBase ID: 499509
• Molecular Formular: C23H34N4O2
• Molecular Mass: 398.54166
• Monoisotopic Mass: 398.26817635
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCN1c2c(CCC1)cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C23H34N4O2/c28-22(17-21-23(29)25-13-16-27(21)19-9-2-3-10-19)24-12-6-15-26-14-5-8-18-7-1-4-11-20(18)26/h1,4,7,11,19,21H,2-3,5-6,8-10,12-17H2,(H,24,28)(H,25,29)
• InChIKey: FATDFVIWKLIFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.216016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26148692
• LogD (pH = 7.4): 1.680033
• Log P: 2.0659306
• Molar Refractivity: 115.7776 cm^3
• Polarizability: 44.454533 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.93
• LOG S: -3.18
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 7