6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide

• ChemBase ID: 576212
• Molecular Formular: C18H22FN3O
• Molecular Mass: 315.3851832
• Monoisotopic Mass: 315.17469056
• SMILES: c1(c2c(nc(c1)C)ccc(c2)F)C(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(c1cc(C)nc2c1cc(F)cc2)NCCN1CCCCC1
• InChI: InChI=1S/C18H22FN3O/c1-13-11-16(15-12-14(19)5-6-17(15)21-13)18(23)20-7-10-22-8-3-2-4-9-22/h5-6,11-12H,2-4,7-10H2,1H3,(H,20,23)
• InChIKey: XLBISTKERVMVFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-methyl-N-[2-(piperidin-1-yl)ethyl]quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-methyl-N-(2-piperidin-1-ylethyl)quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.948017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39898413
• LogD (pH = 7.4): 1.3711092
• Log P: 2.3482995
• Molar Refractivity: 88.9234 cm^3
• Polarizability: 34.877956 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -4.75
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4