N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide

• ChemBase ID: 641117
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: N1(C(CN(Cc2nc3c(cc(NC(=O)C)cc3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(n1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C23H32N4O2/c1-17(29)24-19-8-9-23-18(14-19)6-7-20(25-23)15-26-11-12-27(21-4-2-3-5-21)22(16-26)10-13-28/h6-9,14,21-22,28H,2-5,10-13,15-16H2,1H3,(H,24,29)
• InChIKey: HRANENYEOGUOSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• IUPAC Traditional name: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}quinolin-6-yl)acetamide
• Synonyms: N-(2-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.302183
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2004436
• LogD (pH = 7.4): 0.37628815
• Log P: 2.0229259
• Molar Refractivity: 116.154 cm^3
• Polarizability: 46.149696 Å^3
• Polar Surface Area: 68.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2
• Log P: 2.9
• LOG S: -2.62
• Polar Surface Area: 68.7 Å^2