6-fluoro-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinolin-4-ol

• ChemBase ID: 528531
• Molecular Formular: C18H16FN5O2
• Molecular Mass: 353.3503432
• Monoisotopic Mass: 353.128803
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H16FN5O2/c19-12-2-3-15-13(10-12)16(25)14(11-22-15)17(26)23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,10-11H,6-9H2,(H,22,25)
• InChIKey: IRLYLPQKMHTNAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]quinolin-4-ol
• Synonyms: 6-fluoro-3-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.857695
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.409202
• LogD (pH = 7.4): 2.3969321
• Log P: 2.411545
• Molar Refractivity: 94.2073 cm^3
• Polarizability: 35.650154 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.81
• LOG S: -4.18
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 2