2-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

• ChemBase ID: 607585
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1nc2c(c(c1)O)cc(cc2)C
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H22N4O3/c1-11-3-4-14-13(7-11)16(23)8-12(21-14)10-22-6-5-20-18(25)15(22)9-17(24)19-2/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: FAVMOPDFSLEZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• IUPAC Traditional name: 2-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• Synonyms: 2-{1-[(4-hydroxy-6-methylquinolin-2-yl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.241795
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.30885416
• LogD (pH = 7.4): 0.42807052
• Log P: 0.4305028
• Molar Refractivity: 93.1046 cm^3
• Polarizability: 37.25132 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.0
• LOG S: -3.01
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4