7-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}quinolin-8-ol

• ChemBase ID: 794644
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: c1(C(=O)N2CC(Nc3cc(F)ccc3)CCC2)c(c2ncccc2cc1)O
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)c1ccc2c(c1O)nccc2
• InChI: InChI=1S/C21H20FN3O2/c22-15-5-1-6-16(12-15)24-17-7-3-11-25(13-17)21(27)18-9-8-14-4-2-10-23-19(14)20(18)26/h1-2,4-6,8-10,12,17,24,26H,3,7,11,13H2
• InChIKey: YNWOSGRIBPUPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}quinolin-8-ol
• IUPAC Traditional name: 7-{3-[(3-fluorophenyl)amino]piperidine-1-carbonyl}quinolin-8-ol
• Synonyms: 7-({3-[(3-fluorophenyl)amino]-1-piperidinyl}carbonyl)-8-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7650657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6423657
• LogD (pH = 7.4): 3.5026662
• Log P: 3.658093
• Molar Refractivity: 102.5424 cm^3
• Polarizability: 39.24899 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -3.85
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3