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

• ChemBase ID: 319449
• Molecular Formular: C21H23FN2O
• Molecular Mass: 338.4185232
• Monoisotopic Mass: 338.17944159
• SMILES: C(=O)(NC1CN(Cc2c(F)cccc2)CCC1)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C21H23FN2O/c1-2-16-9-11-17(12-10-16)21(25)23-19-7-5-13-24(15-19)14-18-6-3-4-8-20(18)22/h2-4,6,8-12,19H,1,5,7,13-15H2,(H,23,25)
• InChIKey: AZFMZCCSLYZVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.098427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4813478
• LogD (pH = 7.4): 3.9416666
• Log P: 4.1356483
• Molar Refractivity: 99.7787 cm^3
• Polarizability: 37.762302 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.45
• LOG S: -4.45
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5