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

• ChemBase ID: 634321
• Molecular Formular: C17H23FN2O
• Molecular Mass: 290.3757232
• Monoisotopic Mass: 290.17944159
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CCC=C)CCC1
• Canonical SMILES: C=CCCC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H23FN2O/c1-2-3-10-17(21)19-15-8-6-11-20(13-15)12-14-7-4-5-9-16(14)18/h2,4-5,7,9,15H,1,3,6,8,10-13H2,(H,19,21)
• InChIKey: PSQPWTNZZYIGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145594
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0564271
• LogD (pH = 7.4): 2.5876012
• Log P: 2.830457
• Molar Refractivity: 83.2949 cm^3
• Polarizability: 31.995195 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -2.72
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6