8-fluoro-2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 515700
• Molecular Formular: C22H18F2N4O
• Molecular Mass: 392.4013264
• Monoisotopic Mass: 392.14486766
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)c2nc3c(F)cccc3cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C22H18F2N4O/c23-15-5-7-17-19(12-15)27-21(26-17)14-8-10-28(11-9-14)22(29)18-6-4-13-2-1-3-16(24)20(13)25-18/h1-7,12,14H,8-11H2,(H,26,27)
• InChIKey: LPWGZNVCCLNPQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[4-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.567731
• LogD (pH = 7.4): 3.7756593
• Log P: 3.7791722
• Molar Refractivity: 104.0593 cm^3
• Polarizability: 41.474373 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -5.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2