N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase ID: 862809
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(CN(Cc2nc3c(c(NC(=O)C)ccc3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C23H32N4O2/c1-17(29)24-22-7-4-8-23-21(22)10-9-18(25-23)15-26-12-13-27(19-5-2-3-6-19)20(16-26)11-14-28/h4,7-10,19-20,28H,2-3,5-6,11-16H2,1H3,(H,24,29)
• InChIKey: GESYFGOCQWHNIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC Traditional name: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-5-yl)acetamide
• Synonyms: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-5-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.530194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1964936
• LogD (pH = 7.4): 0.38239324
• Log P: 2.0229259
• Molar Refractivity: 116.154 cm^3
• Polarizability: 46.152245 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -2.48
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6