N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxo-4-phenylbutanamide

• ChemBase ID: 463456
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCC(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCC(=O)c1ccccc1
• InChI: InChI=1S/C22H25FN2O2/c23-20-11-5-4-9-18(20)15-25-14-6-10-19(16-25)24-22(27)13-12-21(26)17-7-2-1-3-8-17/h1-5,7-9,11,19H,6,10,12-16H2,(H,24,27)
• InChIKey: BCPWKFKSUGCSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-oxo-4-phenylbutanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0155282
• LogD (pH = 7.4): 3.0633545
• Log P: 3.1238737
• Molar Refractivity: 104.1323 cm^3
• Polarizability: 40.043316 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -3.58
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7