N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 772020
• Molecular Formular: C25H28FN3O
• Molecular Mass: 405.5077232
• Monoisotopic Mass: 405.22164075
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C25H28FN3O/c1-18-15-22(26)10-11-23(18)28-24(30)12-9-19-5-4-14-29(16-19)17-21-7-2-6-20-8-3-13-27-25(20)21/h2-3,6-8,10-11,13,15,19H,4-5,9,12,14,16-17H2,1H3,(H,28,30)
• InChIKey: KUFZFHSGGGFUBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.628553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.643729
• LogD (pH = 7.4): 3.111737
• Log P: 4.946957
• Molar Refractivity: 119.5379 cm^3
• Polarizability: 46.533607 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.29
• LOG S: -5.82
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6