N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase ID: 510872
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1(C(=O)Cc2cnccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H24FN3O2/c22-18-7-1-2-8-19(18)24-20(26)10-9-16-6-4-12-25(15-16)21(27)13-17-5-3-11-23-14-17/h1-3,5,7-8,11,14,16H,4,6,9-10,12-13,15H2,(H,24,26)
• InChIKey: DIHRLXOEGOFAGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(2-fluorophenyl)-3-{1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}propanamide
• Synonyms: N-(2-fluorophenyl)-3-[1-(pyridin-3-ylacetyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.97441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3139353
• LogD (pH = 7.4): 2.3938117
• Log P: 2.3949695
• Molar Refractivity: 102.799 cm^3
• Polarizability: 38.78127 Å^3
• Polar Surface Area: 62.3 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: 1.76
• LOG S: -2.1
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 6