2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase ID: 411730
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)Cc1cc(O)c2c(n1)c(Cl)ccc2)C
• InChI: InChI=1S/C19H25ClN4O2/c1-13(2)21-18(26)12-24-8-6-23(7-9-24)11-14-10-17(25)15-4-3-5-16(20)19(15)22-14/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: QLPNYMGBLVCJOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide
• Synonyms: 2-{4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazin-1-yl}-N-isopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9049835
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.90611404
• LogD (pH = 7.4): 1.9103255
• Log P: 1.9694678
• Molar Refractivity: 102.8065 cm^3
• Polarizability: 41.377254 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.1
• LOG S: -3.74
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 5