7-fluoro-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase ID: 358099
• Molecular Formular: C21H20FN3O
• Molecular Mass: 349.4014032
• Monoisotopic Mass: 349.1590405
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C21H20FN3O/c1-14-11-18(17-8-7-16(22)12-19(17)24-14)21(26)25-10-3-2-6-20(25)15-5-4-9-23-13-15/h4-5,7-9,11-13,20H,2-3,6,10H2,1H3
• InChIKey: CFIURXNMUUYXHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-fluoro-2-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]quinoline
• Synonyms: 7-fluoro-2-methyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0502033
• LogD (pH = 7.4): 3.118932
• Log P: 3.1198988
• Molar Refractivity: 97.9269 cm^3
• Polarizability: 38.36047 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: 2.25
• LOG S: -2.37
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2