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

• ChemBase ID: 330841
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H19FN4O3/c1-19-16(24)8-14-17(25)20-4-5-22(14)9-11-7-15(23)12-6-10(18)2-3-13(12)21-11/h2-3,6-7,14H,4-5,8-9H2,1H3,(H,19,24)(H,20,25)(H,21,23)
• InChIKey: YNNOVMYRIOTMGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.38
• LOG S: -2.71
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 3

JChem

• Molar Refractivity: 88.2798 cm^3
• Polarizability: 35.177586 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.940136
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.02781764
• LogD (pH = 7.4): 0.05726012
• Log P: 0.059783343