7-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}quinolin-8-ol

• ChemBase ID: 599700
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(c2ncccc2cc1)O
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C21H20FN3O2/c22-17-5-1-3-15(13-17)14-24-9-11-25(12-10-24)21(27)18-7-6-16-4-2-8-23-19(16)20(18)26/h1-8,13,26H,9-12,14H2
• InChIKey: QHPHMZVTOVWZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}quinolin-8-ol
• IUPAC Traditional name: 7-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}quinolin-8-ol
• Synonyms: 7-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.773449
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8070168
• LogD (pH = 7.4): 3.3145213
• Log P: 3.3718388
• Molar Refractivity: 101.7111 cm^3
• Polarizability: 39.630245 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: 2.33
• LOG S: -3.27
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3