3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 591039
• Molecular Formular: C24H25ClFN3O
• Molecular Mass: 425.9262032
• Monoisotopic Mass: 425.16701834
• SMILES: n1c2c(cc(cc2)Cl)ccc1CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1ccc2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C24H25ClFN3O/c25-19-9-11-22-18(14-19)8-10-20(27-22)16-29-13-3-4-17(15-29)7-12-24(30)28-23-6-2-1-5-21(23)26/h1-2,5-6,8-11,14,17H,3-4,7,12-13,15-16H2,(H,28,30)
• InChIKey: VMUGOVREGPJYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(6-chloro-2-quinolinyl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 4.458758
• Log P: 5.119052
• Molar Refractivity: 118.7793 cm^3
• Polarizability: 46.6118 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 11.974451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7010372

供应商提供(Chembridge)

• Log P: 4.62
• LOG S: -6.07
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1