1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one

• ChemBase ID: 655185
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: N1(C(=O)CN(Cc2nc3c(c(c2)O)cccc3F)CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H22FN3O2/c20-16-7-3-6-15-17(24)10-13(21-19(15)16)11-22-8-9-23(18(25)12-22)14-4-1-2-5-14/h3,6-7,10,14H,1-2,4-5,8-9,11-12H2,(H,21,24)
• InChIKey: DEYZEZRDAAJHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one
• Synonyms: 1-cyclopentyl-4-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9656515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2648163
• LogD (pH = 7.4): 2.292909
• Log P: 2.2944756
• Molar Refractivity: 92.3415 cm^3
• Polarizability: 36.892185 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -3.98
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3