8-fluoro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 703232
• Molecular Formular: C20H18FN3O
• Molecular Mass: 335.3748232
• Monoisotopic Mass: 335.14339043
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C(c2cnccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H18FN3O/c21-16-7-3-5-14-9-10-17(23-19(14)16)20(25)24-12-2-1-8-18(24)15-6-4-11-22-13-15/h3-7,9-11,13,18H,1-2,8,12H2
• InChIKey: JSERMHBVDBOQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 8-fluoro-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 8-fluoro-2-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.305793
• LogD (pH = 7.4): 3.3734262
• Log P: 3.3743792
• Molar Refractivity: 92.9634 cm^3
• Polarizability: 36.60543 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -1.97
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2