2-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 586182
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)O)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc2cc(OC)ccc2nc1O
• InChI: InChI=1S/C18H22N4O4/c1-19-16(23)9-15-18(25)20-5-6-22(15)10-12-7-11-8-13(26-2)3-4-14(11)21-17(12)24/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,23)(H,20,25)(H,21,24)
• InChIKey: DXCMTIIJBZLUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(2-hydroxy-6-methoxyquinolin-3-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.885447
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.9691116
• LogD (pH = 7.4): 0.1901613
• Log P: 0.2723958
• Molar Refractivity: 95.3623 cm^3
• Polarizability: 38.01482 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.87
• LOG S: -2.38
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5